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Sample records for electron-withdrawing thiazole derivatives

  1. Synthesis and Anticancer Activity of Novel Thiazole-5-Carboxamide Derivatives

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    Wen-Xi Cai

    2016-01-01

    Full Text Available A series of novel 2-phenyl-4-trifluoromethyl thiazole-5-carboxamide derivatives have been synthesized and evaluated for their anticancer activity against A-549, Bel7402, and HCT-8 cell lines. Among the tested compounds, highest activity (48% was achieved with the 4-chloro-2-methylphenyl amido substituted thiazole containing the 2-chlorophenyl group on the two position of the heterocyclic ring. Other structurally similar compounds displayed moderate activity. The key intermediates have been fully characterized.

  2. Desing and synthesis of potent anti-Trypanosoma cruzi agents new thiazoles derivatives which induce apoptotic parasite death.

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    da Silva, Elany Barbosa; Oliveira E Silva, Dayane Albuquerque; Oliveira, Arsênio Rodrigues; da Silva Mendes, Carlos Henrique; Dos Santos, Thiago André Ramos; da Silva, Aline Caroline; de Castro, Maria Carolina Acioly; Ferreira, Rafaela Salgado; Moreira, Diogo Rodrigo Magalhães; Cardoso, Marcos Veríssimo de Oliveira; de Simone, Carlos Alberto; Pereira, Valéria Rêgo Alves; Leite, Ana Cristina Lima

    2017-04-21

    Chagas disease, caused by the kinetoplastid protozoan parasite Trypanosoma cruzi, remains a relevant cause of illness and premature death and it is estimated that 6 million to 7 million people are infected worldwide. Although chemotherapy options are limited presenting serious problems, such as low efficacy and high toxicity. T. cruzi is susceptible to thiazoles, making this class of compounds appealing for drug development. Previously, thiazoles resulted in an increase in anti-T. cruzi activity in comparison to thiosemicarbazones. Here, we report the structural planning, synthesis and anti-T. cruzi evaluation of new thiazoles derivatives (3a-m and 4a-m), designed from molecular hybridization associated with non-classical bioisosterism. By varying substituents attached to the phenyl and thiazole rings, substituents were observed to retain, enhance or greatly increase their anti-T. cruzi activity, in comparison to the corresponding thiosemicarbazones. In most cases, electron-withdrawing substituents, such as bromine, 3,4-dichloro and nitro groups, greatly increased antiparasitic activity. Specifically, new thiazoles were identified that inhibit the epimastigote proliferation and were toxic for trypomastigotes without affecting macrophages viability. These compounds were also evaluated against cruzain. However, inhibition of this enzyme was not observed, suggesting that the compounds work through another mechanism. In addition, examination of T. cruzi cell death showed that these molecules induce apoptosis. In conclusion, except for compounds 3h and 3k, all thiazoles derivatives evaluated exhibited higher cytotoxic activity against the trypomastigote forms than the reference medicament benznidazole, without affecting macrophages viability. Compounds 4d and 4k were highlights, CC50 = 1.2 e 1.6 μM, respectively. Mechanistically, these compounds do not inhibit the cruzain, but induce T. cruzi cell death by an apoptotic process, being considered a good starting

  3. Review on Synthetic Chemistry and Antibacterial Importance of Thiazole Derivatives.

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    Kashyap, Ankita; Adhikari, Nayana; Das, Arpita; Shakya, Anshul; Ghosh, Surajit Kumar; Singh, Udaya Pratap; Bhat, Hans Raj

    2017-09-11

    The heterocyclic compounds include a vast subject in chemistry and thiazole is one of the leading heterocyclic compounds which have a five-member ring with the molecular formula C3H3NS containing sulphur and nitrogen atoms, occupies an important place in pharmaceutical chemistry. Many natural and synthetic medicinally important compounds contain thiazole as essential moieties with a broad range of therapeutic activities. Diverse modifications of the thiazole ring at various positions led to a variety of novel compounds with a wide spectrum of pharmacological activities such as antibacterial, antioxidant, diuretic, antifungal, antitubercular, anti-inflammatory, anticonvulsant, anti-HIV, antidiabetic, antihypertensive, anti-Alzheimer and anticancer activities. Research has been carried out with an aim to discover the therapeutic values of thiazole moiety and a number of these compounds became famous in the antibacterial market due to their therapeutic efficacy which has great pharmaceutical importance. The present review describes chemistry and the antibacterial importance of thiazole moieties and its derivatives with different synthetic procedures. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  4. Inhibition effects of acetyl coumarines and thiazole derivatives on ...

    Indian Academy of Sciences (India)

    The corrosion inhibition characteristics of acetyl coumarine (AC), bromo acetyl coumarine (BAC) and thiazole derivatives (BTMQ and BTCQ) on the corrosion of zinc in 0.1 M HCl solution were investigated by weight loss, potentiodynamic polarization and impedance techniques. The inhibition efficiency increased with ...

  5. Synthesis and cytotoxicity evaluation of thiosemicarbazones and their thiazole derivatives

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    Saulo Feheiberg Pinto Braga

    Full Text Available ABSTRACT The aims of this study were to synthesize a series of thiosemicarbazones and their thiazole derivatives, to investigate their cytotoxic activity against three human cancers and normal (Vero cells cell lines, and to evaluate the pro-apoptotic potential of the most active compounds. Materials and Methods: The thiosemicarbazones were obtained by reacting an aromatic aldehyde with thiosemicarbazide (yield 71-96%, which were subjected to a cyclization with α-bromoacetophenone to yield the required thiazole heterocycles (yield 63-100%. All the synthesized compounds were screened at 50 µM concentration against three cell lines representing HL60 (promyelocytic leukemia, Jurkat (acute lymphoblastic leukemia, and MCF-7 (breast cancer. The pro-apoptotic effect was measured by flow cytometry as the percentage of cells with hypodiploid DNA. Results: Three thiazole compounds showed activity against at least one tumor cell line (IC50 = 43-76 µM and low cytotoxicity against Vero cells (IC50 > 100 M. The most active compound of this series induced 91% and 51% DNA fragmentation in HL60 and MCF-7 cell lines, respectively, suggesting that this compound triggered apoptosis in these cells. Conclusion: Among the synthesized compounds, one in particular was found to exert antiproliferative and pro-apoptotic activity on tumor cells and can be considered promising as a lead molecule for the design of new analogues with improved activity.

  6. Thiazole: A Review on Chemistry, Synthesis and Therapeutic Importance of its Derivatives.

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    Chhabria, Mahesh T; Patel, Shivani; Modi, Palmi; Brahmkshatriya, Pathik S

    2016-01-01

    Thiazole, a unique heterocycle containing sulphur and nitrogen atoms, occupies an important place in medicinal chemistry. It is an essential core scaffold present in many natural (Vitamin B1- Thiamine) and synthetic medicinally important compounds. The versatility of thiazole nucleus demonstrated by the fact that it is an essential part of penicillin nucleus and some of its derivatives which have shown antimicrobial (sulfazole), antiretroviral (ritonavir), antifungal (abafungin), antihistaminic and antithyroid activities. The synthetic importance of thiazole derivatives, its reduced forms and condensed derivatives have been increased much by their recent applications as anticancer (tiazofurin), anthelmintic, vulcanising accelerators (mercaptobenzothiazole) and photographic sensitizers. Thiazole chemistry has developed steadily after the pioneering work of Hofmann and Hantsch. Bogert and co-workers made significant contribution to expand this field. Mills established the importance of thiazole ring in cyanine dyes which is used as photographic sensitizer. Benzothiazole, a fused derivative of thiazole have also proved its commercial value. Present review describes chemical and biological importance of thiazole and its condensed derivatives with an emphasis on recent developments.

  7. A Retrospect Study on Thiazole Derivatives as the Potential Antidiabetic Agents in Drug Discovery & Developments.

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    Khatik, Gopal L; Datusalia, Ashok Kumar; Ahsan, Waquar; Kaur, Paranjeet; Vyas, Manish; Mittal, Amit; Nayak, Surendra Kumar

    2017-09-15

    Heterocycles containing thiazole, a moiety with sulfur and nitrogen is a core structure which found in a number of biologically active compounds. The thiazole ring is notable as a component of the certain natural products, such as vitamin B1 (thiamine) and penicillins. Thiazole is also known as wonder nucleus and has versatile in different biological fields. A number of new compounds contain heterocycle thiazole moieties, thus it is one of the important areas of research. We searched the scientific database using relevant keywords. Among the searched literature only peer-reviewed papers were collected which addresses our questions. The retrieved quality research articles were screened and analyzed critically. The key findings of these studies were included along with their importance. The quality research articles included in this review, were selected for the life-threatening diseases i.e. diabetes, which is one of the serious issues all over the globe with an estimated worldwide prevalence in 2016 of 422 million people, which is expected to rise double by 2030. Since 1995, there has been an explosion of the introduction of new classes of pharmacological agents having thiazole moieties. However, most of the drugs can cause noncompliance, hypoglycemia, and obesity. Thus new antidiabetic drugs with thiazole moieties came up with improved compliance and reduced side effects such as pioglitazone (Actos), rosiglitazone (Avandia), netoglitazone, DRF-2189, PHT46, PMT13, DRF-2519. With such a great importance, research in thiazole is part of many academic and industrial laboratories worldwide. The present review describes the importance of thiazole nucleus and its derivatives as antidiabetic agents with an emphasis on the past as well as recent developments. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  8. Study of Antibacterial Effect of Novel Thiazole, Imidazole and Tetrahydropyridine Derivatives against Escherichia coli

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    Behzad Ghasemi

    2016-01-01

    Full Text Available > Introduction: Escherichia coli is one of the important pathogens in human with globalimportance. Because of the necessity for identification and the use of novel antibacterialcompounds against E. coli, in this present study we focused on the antibacterial effects ofsynthesized thiazole, imidazole and tetrahydropyridine derivatives on E. coli.Methods: For evaluation of antibacterial effect, the disk diffusion method was applied to measurethe growth inhibition zone diameter and broth micro-dilution was performed to determine theminimum inhibitory concentration (MIC.Results: Assessing the antibacterial effect showed that only 6d derivative of thiazole hadinhibitory effect on E. coli and the other thiazole, imidazole and tetrahydropyridine derivativeslacked any inhibitory result on this organism. The inhibitory effect of 6d derivative of thiazolewas MIC=125 and growth inhibition zone diameter of 16±0.1.Discussion: The antibacterial effect of thiazole, imidazole and tetrahydropyridine derivativesdiffers from each other and chemical linkages such as oxygen to thiazole ring in 6d derivative,could have reinforced this effect. The next step is determination of the toxicity and therapeuticeffects in the laboratory animals.

  9. Theoretical Investigation on Charge Transfer Properties of 1,3,5-Tripyrrolebenzene (TPB and its Derivatives with Electron-withdrawing Substituents

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    Yong Hu

    2016-06-01

    Full Text Available The electronic structures and charge transport properties of 1,3,5-tripyrrolebenzene (TPB and its substituted derivatives with –F and –CN groups have been investigated by DFT calculations in combination with the Marcus hopping model. The dimer geometry was optimized by density functional theory method with dispersion force correction being included (DFT-D. Consequently, the charge transfer integral was evaluated. The calculation results show that the introduction of electron-withdrawing substituents does not significantly change the bond lengths and molecular symmetry of TPB, but lower the coplanarity between the pyrrole and benzene rings, especially in the case of CN substitution. Meanwhile, the introduction of electron-withdrawing groups can decrease the energy of the frontier molecular orbital and enhance the air stability. Fluorination makes the λe increase obviously while cyanation dose not. Generally speaking, the λe values of the title compounds are larger than their λh. Except for compounds 6 and 9, all others keep the face to face packing or have a slight slip in dimers, but the center of mass distances increase after fluorination or cyanation due to the distortion of the monomer’s coplanarity. The predicted quasi-one-dimensional electron mobility of the dimers is up to 0.433 cm2 V-1 s-1 at 298.15 K. The electron injection barriers of 2 and 7 are lower than that of TPB. The TPB derivatives of 1, 2, and 7 are potential n-channel materials with the high electron mobility. This work is licensed under a Creative Commons Attribution 4.0 International License.

  10. New 1,3-thiazole derivatives and their biological and ultrastructural effects on Trypanosoma cruzi.

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    de Moraes Gomes, Paulo André Teixeira; de Oliveira Barbosa, Miria; Farias Santiago, Edna; de Oliveira Cardoso, Marcos Veríssimo; Capistrano Costa, Natáli Tereza; Hernandes, Marcelo Zaldini; Moreira, Diogo Rodrigo Magalhães; da Silva, Aline Caroline; Dos Santos, Thiago André Ramos; Pereira, Valéria Rêgo Alves; Brayner Dos Santosd, Fábio André; do Nascimento Pereira, Glaécia Aparecida; Ferreira, Rafaela Salgado; Leite, Ana Cristina Lima

    2016-10-04

    In previous studies, the compound 3-(bromopropiophenone) thiosemicarbazone was described as a potent anti-Trypanosoma cruzi and cruzain inhibitor. In view to optimize this activity, 1,3-thiazole core was used as building-block strategy to access new lead generation of anti T. cruzi agents. In this way a series of thiazole derivatives were synthesized and most of these derivatives exhibited antiparasitic activity similar to benznidazole (Bzd). Among them, compounds (1c) and (1g) presented better selective index (SI) than Bzd. In addition, compounds showed inhibitory activity against the cruzain protease. As observed by electron microscopy, compound (1c) treatment caused irreversible and specific morphological changes on ultrastructure organization of T. cruzi, demonstrating that this class of compounds is killing parasites. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  11. The Synthesis and Antiproliferative Activities of New Arylidene-Hydrazinyl-Thiazole Derivatives

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    Adriana Grozav

    2014-12-01

    Full Text Available New and known arylidene-hydrazinyl-thiazole derivatives have been synthesized by a convenient Hantzsch condensation. All compounds were evaluated for their in vitro cytotoxicity on two carcinoma cell lines, MDA-MB231 and HeLa. Significant antiproliferative activity for 2-(2-benzyliden-hydrazinyl-4-methylthiazole on both MDA-MB-231 (IC50: 3.92 µg/mL and HeLa (IC50: 11.4 µg/mL cell lines, and for 2-[2-(4-methoxybenzylidene hydrazinyl]-4-phenylthiazole on HeLa (IC50: 11.1 µg/mL cell line is reported. Electrophoresis experiments showed no plasmid DNA (pTZ57R cleavage in the presence of the investigated thiazoles.

  12. Three-Component Reaction of Benzothiazole, Acetylenic Esters, Phenoles; Synthesis of Dialkyl 2-benzo[d]thiazol Derivatives Under Grinding.

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    Fatemi, Farzaneh; Djahaniani, Hoorieh; Mohtat, Bita

    2017-01-01

    Due to biological activity of a significant number of compounds containing benzothiazole ring system and in continuation of our interest in developing new environmentally benign methods for the synthesis of heterocyclic compounds by MCRs in this study we performed an efficient three-component from benzothiazole, acetylenic esters and hydroxyl aromatics compounds to synthesize of 2- benzothiazole derivatives in high yield. IR spectra were recorded using an FTIR apparatus. Melting points measured on an Electrothermal 9100 apparatus. Spectra were obtained in solution of CDCl3 using TMS as internal standard. Elemental analyses were carried out using a Heracus CHN-O- Rapid analyzer. A mixture of benzothiazole, dimethyl acetylenedicarboxylate and phenol were placed in a mortar. The mixture was ground with a mortar and pestle at room temperature for 12 min. After completion of the reaction, as indicated by TLC (ethyl acetate: n-hexane, 1: 3), the solvent was distilled off under reduced pressure and the residue was crystallized from diethyl ether. Treatment of benzothiazole and dialkyl acetylenedicarboxylates in presence of resorcinol and β-naphthol led to products 4 (dialkyl (E)-2-(2-(2-hydroxyphenyl)benzo[d]thiazol-3(2H)-yl-3- methylbut-2-enedioate), while we observed two isomer (Z) and (E) configurations (major and minor) in nearly 70:30 ratio when the reaction was repeated in presence of 8-hydroxy quinolone and DMAD. Also when we examined 2-nitro phenol, 4-nitrophenol, and 4-hydroxy quinoline, only one product 5 was obtained. This indicates that the reaction proceeds efficiently with electron-releasing substituted phenols. The reaction between benzothiazole and dialkyl acetylenedicarboxylates in the presence of some phenols without electron-withdraw substitution, presents a novel, one-pot, clean, convenient, simple and inexpensive approach into the synthesis of 2-benzothiazole derivatives of potential synthetic and pharmacologically interest. This procedure carries

  13. Synthesis and Biological Activity of 3-[Phenyl(1,3-thiazol-2-yl-amino]propanoic Acids and Their Derivatives

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    Vytautas Mickevičius

    2013-12-01

    Full Text Available New N,N-disubstituted β-amino acids and their derivatives with thiazole, aromatic, and heterocyclic substituents were synthesized from N-phenyl-N-thiocarbamoyl-β-alanine by the Hantzsch method; derivatives with hydrazone fragments were also obtained. Some of the synthesized compounds exhibited discrete antimicrobial activity, and 3-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl(phenylamino]propanoic acid was found to promote rapeseed growth and to increase seed yield and oil content.

  14. Bis-intercalation of homodimeric thiazole orange dye derivatives in DNA.

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    Petersen, M; Hamed, A A; Pedersen, E B; Jacobsen, J P

    1999-01-01

    The thiazole orange dye 1,1'-(4,4,8,8-tetramethyl-4, 8-diazaundecamethylene)-bis-4-[(3-methyl-2,3-dihydro-2(3H)-benzo-1 ,3-thiazolylidene)methyl]quinolinium tetraiodide (TOTO) binds to double-stranded DNA (dsDNA) in a sequence selective bis-intercalation. We have examined the binding of derivatives of TOTO with different substituents on the benzothiazole ring. The analogues are the following: 1,1'-(4,4,8,8-tetramethyl-4, 8-diazaundecamethylene)-[4-[3-(benzyl-2, 3-dihydro-2-(3H)-benzothiazolylidene)methyl]quinolinium]-[4-[3-(++ +methy l-2, 3-dihydro-2-(3H)-benzothiazolylidene)methyl]quinolinium]tetraio dide (TOTOBzl) and 1,1'-(4,4,8,8-tetramethyl-4, 8-diazaundecamethylene)-bis-4-[(3-ethyl-2,3-dihydro-2(3H)-benzo-1, 3-thiazole)methyl]quinolinium tetraiodide (TOTOEt). In this paper, we report the synthesis of TOTOBzl and TOTOEt together with the one- and two-dimensional 1H NMR investigations of complexes between these TOTO analogues and the dsDNA oligonucleotide d(CGCTAGCG)2. Both analogues yield extremely stable complexes in which each chromophore is sandwiched between two base pairs in a (5'-CpT-3'):(5'-ApG-3') site. The linker spans over two base pairs in the minor groove. The benzyl group in TOTOBzl and the ethyl groups in TOTOEt is pointing outward in the major groove.

  15. Study of New Thiazole Based Pyridine Derivatives as Potential Corrosion Inhibitors for Mild Steel: Theoretical and Experimental Approach

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    T. K. Chaitra

    2016-01-01

    Full Text Available Three new thiazole based pyridine derivatives 5-(4-methoxy-phenyl-thiazole-2-carboxylic acid pyridin-2-ylmethylene-hydrazide (2-MTPH, 5-(4-methoxy-phenyl-thiazole-2-carboxylic acid pyridin-3-ylmethylene-hydrazide (3-MTPH, and 5-(4-methoxy-phenyl-thiazole-2-carboxylic acid pyridin-4-ylmethylene-hydrazide (4-MTPH were synthesized and characterized. Corrosion inhibition performance of the prepared compounds on mild steel in 0.5 M HCl was studied using gravimetric, potentiodynamic polarisation, and electrochemical impedance techniques. Inhibition efficiency has direct relation with concentration and inverse relation with temperature. Thermodynamic parameters for dissolution and adsorption process were evaluated. Polarisation study reveals that compounds act as both anodic and cathodic inhibitors with emphasis on the former. Impedance study shows that decrease in charge transfer resistance is responsible for effective protection of steel surface by inhibitors. The film formed on the mild steel was investigated using FTIR, SEM, and EDX spectroscopy. Quantum chemical parameters like EHOMO, ELUMO, ΔE, hardness, softness, and ionisation potential were calculated. Higher value of EHOMO and lower value of ΔE indicate the better inhibition efficiency of the compounds. Lower ionisation potential of inhibitors indicates higher reactivity and lower chemical stability.

  16. Synthesis of N-(6-Arylbenzo[d]thiazole-2-acetamide Derivatives and Their Biological Activities: An Experimental and Computational Approach

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    Yasmeen Gull

    2016-02-01

    Full Text Available A new series of N-(6-arylbenzo[d]thiazol-2-ylacetamides were synthesized by C-C coupling methodology in the presence of Pd(0 using various aryl boronic pinacol ester/acids. The newly synthesized compounds were evaluated for various biological activities like antioxidant, haemolytic, antibacterial and urease inhibition. In bioassays these compounds were found to have moderate to good activities. Among the tested biological activities screened these compounds displayed the most significant activity for urease inhibition. In urease inhibition, all compounds were found more active than the standard used. The compound N-(6-(p-tolylbenzo[d]thiazol-2-ylacetamide was found to be the most active. To understand this urease inhibition, molecular docking studies were performed. The in silico studies showed that these acetamide derivatives bind to the non-metallic active site of the urease enzyme. Structure-activity studies revealed that H-bonding of compounds with the enzyme is important for its inhibition.

  17. SYNTHESIS AND ANTIVIRAL ACTIVITY OF NEW THIAZOLE, 1,2,4-TRIAZOL AND OXINDOLE DERIVATIVES

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    Oleg Radul

    2011-06-01

    Full Text Available The synthesis and antiviral activity evaluation of new derivatives of 2-aminothiazole, 1,2,4-triazole, as well as oxindoles has been realized. The synthesized compounds exhibited different cytotoxicity, in particular, oxindols 4 , 5 , 7 , 8 , 9, 10, 11, 12, 13, 58 as well as thiazole/triazole 73 and 75 turned out to be the most cytotoxic for MT-4 cell lines. The compounds 11, 12, 73, and 75 are more toxic than reference compound Efavirenz. As far as the antiviral activity is concerned, none of the title compounds turned out active against Reo-1, Sb-1, VSV, RSV, YFV and VV viruses. The results obtained against Bovine Viral Diarrhoea Virus (BVDV showed that nine compounds (six from oxindol’s seria 6, 12, 13, 52, 56, 58 and three 73, 75, 77 of triazole homologues resulted moderate active. Among all of them, the most potent compound was 52, with EC50 of 6.6 μM. Studies of effect of synthesized compounds against Coxsakie Virus (CVB-2 revealed that only two compounds, 13 and 73 exhibit moderate activity (EC50 >40 and >18 μM, respectively. It should be noticed that eleven compounds, 4, 5, 7, 8, 9, 10, 11, 12, 13, 58, and 75 showed moderate activity against HIV-1 (EC50 >16 – m >59μM.

  18. Synthesis and Antimicrobial Evaluation of Some Novel Thiazole, Pyridone, Pyrazole, Chromene, Hydrazone Derivatives Bearing a Biologically Active Sulfonamide Moiety

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    Elham S. Darwish

    2014-01-01

    Full Text Available This study aimed for the synthesis of new heterocyclic compounds incorporating sulfamoyl moiety suitable for use as antimicrobial agents via a versatile, readily accessible N-[4-(aminosulfonylphenyl]-2-cyanoacetamide (3. The 2-pyridone derivatives were obtained via reaction of cyanoacetamide with acetylacetone or arylidenes malononitrile. Cycloaddition reaction of cyanoacetamide with salicyaldehyde furnished chromene derivatives. Diazotization of 3 with the desired diazonium chloride gave the hydrazone derivatives 13a–e. Also, the reactivity of the hydrazone towards hydrazine hydrate to give Pyrazole derivatives was studied. In addition, treatment of 3 with elemental sulfur and phenyl isothiocyanate or malononitrile furnished thiazole and thiophene derivatives respectively. Reaction of 3 with phenyl isothiocyanate and KOH in DMF afforded the intermediate salt 17 which reacted in situ with 3-(2-bromoacetyl-2H-chromen-2-one and methyl iodide afforded the thiazole and ketene N,S-acetal derivatives respectively. Finally, reaction of 3 with carbon disulfide and 1,3-dibromopropane afforded the N-[4-(aminosulfonyl phenyl]-2-cyano-2-(1,3-dithian-2-ylideneacetamide product 22. All newly synthesized compounds were elucidated by considering the data of both elemental and spectral analysis. The compounds were evaluated for both their in vitro antibacterial and antifungal activities and showed promising results.

  19. ZnO-Nanorods as an Efficient Heterogeneous Catalyst for the Synthesis of Thiazole Derivatives in Water.

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    Shams-Najafi, Sayyed Jalal; Gholizadeh, Mostafa; Ahmadpour, Ali; Rostami-Charati, Faramarz

    2017-01-01

    Aims & Scope: Thiazole derivatives are produced using one-pot multicomponent reactions of acid chlorides, potassium thiocyanate, amino acids, alkyl bromides and ZnO nanorods (NR-ZnO) as the catalyst in water at ambient temperature. These reactions were no't performed without using NR-ZnO as the catalyst. Nanorods of ZnO have been prepared by reflux procedure using sodium dodecylsulfate (SDS). Nanorods of ZnO showed a considerable improvement in the yield of the product and displayed significant reusable activity. In these reactions, all chemicals were prepared from Fluka (Buchs, Switzerland). Nanorods of ZnO were synthesized in the laboratory according to literature report. By using an electrothermal 9100 apparatus, melting points of synthesized compounds were determined. Heraeus CHN-O-Rapid analyzer was employed for elemental analyses for C, H, and N. FINNIGANMAT 8430 spectrometer operating at an ionization potential of 70 eV was used for mass spectra. Shimadzu IR-460 spectrometer was employed for IR spectra. BRUKER DRX-500 AVANCE spectrometer at 500.1 and 125.8 MHz was used for 1H, and 13C NMR spectra for solutions in CDCl3 with TMS as internal standard or 85% H3PO4 as external standard, respectively. We describe a facile and green synthetic method for the synthesis of thiazole derivatives 5 from acid chlorides, potassium thiocyanate, alkyl bromides and amino acids using NR-ZnO- as the catalyst in water at room temperature. In conclusion, we describe an efficient, green procedure and high yielding synthesis of thiazole derivatives using acid chlorides, potassium thiocyanate, alkyl bromides and amino acids in the presence of NR-ZnO as the catalyst in water at room temperature. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  20. Synthesis and evaluation of anti-tubercular and antibacterial activities of new 4-(2,6-dichlorobenzyloxy)phenyl thiazole, oxazole and imidazole derivatives. Part 2.

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    Lu, Xiaoyun; Liu, Xiaobo; Wan, Baojie; Franzblau, Scott G; Chen, Lili; Zhou, Changlin; You, Qidong

    2012-03-01

    A series of substituted 4-(2,6-dichlorobenzyloxy)phenyl thiazole, oxazole and imidazole derivatives were synthesized. The derivatives were screened for in vitro anti-tubercular activities against Mycobacterium tuberculosis H37Rv using the Microplate Alamar Blue Assay (MABA), and antibacterial activities with agar dilution method against clinical S. aureus, E. coli, S. pneumoniae and penicilin-resistant S. pneumoniae. Among 15 compounds, several thiazole derivatives exhibited good anti-tubercular activities with MIC values between 1 μM and 61.2 μM, and potent activities against S. pneumoniae with MIC values less than 0.134 μM. These studies suggest that the thiazole scaffold may serve as a new promising template for further elaboration as anti-tubercular and antibacterial drugs. Copyright © 2012 Elsevier Masson SAS. All rights reserved.

  1. Novel solid-phase parallel synthesis of N-substituted-2-aminobenzo [d]thiazole derivatives via cyclization reactions of 2-iodophenyl thiourea intermediate resin.

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    Kim, Seul-Gi; Jung, Se-Lin; Lee, Gee-Hyung; Gong, Young-Dae

    2013-01-14

    A novel solid-phase methodology has been developed for the synthesis of N-alkyl, N-acyl, and N-sulfonyl-2-aminobenzo[d]thiazole derivatives. The key step in this procedure involves the preparation of polymer-bound 2-aminobenzo[d]thiazole resins 5 by cyclization reaction of 2-iodophenyl thiourea resin 3. The resin-bound 2-iodophenyl thiourea 3 is produced by addition of 2-iodophenyl isothiocyanate 2 to the amine-terminated linker amide resin 1. These core skeleton 2-aminobenzo[d]thiazole resins 5 undergo functionalization reactions with various electrophiles, such as alkyl halides, acid chlorides, and sulfonyl chlorides to generate N-alkyl, N-acyl, and N-sulfonyl-2-aminobenzo[d]thiazole resins 6, 7, and 8, respectively. Finally, N-alkyl, N-acyl, and N-sulfonyl-2-aminobenzo[d]thiazole derivatives 9, 10, and 11 are then generated in good yields and purities by cleavage of the respective resins 6, 7, and 8 using trifluoroacetic acid (TFA) in dichloromethane (DCM).

  2. Synthesis of Some New 1,3,4-Thiadiazole, Thiazole and Pyridine Derivatives Containing 1,2,3-Triazole Moiety

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    Nadia A. Abdelriheem

    2017-02-01

    Full Text Available In this study, 1-(5-Methyl-1-(p-tolyl-1H-1,2,3-triazol-4-ylethan-1-one, was reacted with Thiosemicarbazide, alkyl carbodithioate and benzaldehyde to give thiosemicarbazone, alkylidenehydrazinecarbodithioate and 3-phenylprop-2-en-1-one-1,2,3-triazole derivatives. The 1,3,4-thiadiazole derivatives containing the 1,2,3-triazole moiety were obtained via reaction of alkylidenecarbodithioate with hydrazonoyl halides. Also, hydrazonoyl halides were reacted with thiosemicarbazone and pyrazolylthioamide to give 1,3-thiazoles derivatives. Subsequently, 3-phenyl2-en-1-one was used to synthesize substituted pyridines and substituted nicotinic acid ester. The latter was converted to its azide compound which was reacted with aromatic amines and phenol to give substituted urea and phenylcarbamate containing 1,2,3-triazole moiety. The newly synthesized compounds were established by elemental analysis, spectral data and alternative synthesis whenever possible.

  3. Use of plankton-derived vitamin B1 precursors, especially thiazole-related precursor, by key marine picoeukaryotic phytoplankton.

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    Paerl, Ryan W; Bouget, Francois-Yves; Lozano, Jean-Claude; Vergé, Valérie; Schatt, Philippe; Allen, Eric E; Palenik, Brian; Azam, Farooq

    2017-03-01

    Several cosmopolitan marine picoeukaryotic phytoplankton are B1 auxotrophs requiring exogenous vitamin B1 or precursor to survive. From genomic evidence, representatives of picoeukaryotic phytoplankton (Ostreococcus and Micromonas spp.) were predicted to use known thiazole and pyrimidine B1 precursors to meet their B1 demands, however, recent culture-based experiments could not confirm this assumption. We hypothesized these phytoplankton strains could grow on precursors alone, but required a thiazole-related precursor other the well-known and extensively tested 4-methyl-5-thiazoleethanol. This hypothesis was tested using bioassays and co-cultures of picoeukaryotic phytoplankton and bacteria. We found that specific B1-synthesizing proteobacteria and phytoplankton are sources of a yet-to-be chemically identified thiazole-related precursor(s) that, along with pyrimidine B1 precursor 4-amino-5-hydroxymethyl-2-methylpyrimidine, can support growth of Ostreococcus spp. (also Micromonas spp.) without B1. We additionally found that the B1-synthesizing plankton do not require contact with picoeukaryotic phytoplankton cells to produce thiazole-related precursor(s). Experiments with wild-type and genetically engineered Ostreococcus lines revealed that the thiazole kinase, ThiM, is required for growth on precursors, and that thiazole-related precursor(s) accumulate to appreciable levels in the euphotic ocean. Overall, our results point to thiazole-related B1 precursors as important micronutrients promoting the survival of abundant phytoplankton influencing surface ocean production and biogeochemical cycling.

  4. Design, synthesis, docking and biological evaluation of 4-phenyl-thiazole derivatives as autotaxin (ATX) inhibitors.

    Science.gov (United States)

    Balupuri, Anand; Lee, Dae-Yon; Lee, Myeong Hwi; Chae, Sangeun; Jung, Eunmi; Kim, Yunki; Ryu, Jeonghee; Kang, Nam Sook

    2017-09-01

    The autotaxin-lysophophatidic acid (ATX-LPA) signaling pathway is involved in several human diseases such as cancer, autoimmune diseases, inflammatory diseases neurodegenerative diseases and fibrotic diseases. Herein, a series of 4-phenyl-thiazole based compounds was designed and synthesized. Compounds were evaluated for their ATX inhibitory activity using FS-3 and human plasma assays. In the FS-3 assay, compounds 20 and 21 significantly inhibited the ATX at low nanomolar level (IC 50 =2.99 and 2.19nM, respectively). Inhibitory activity of 21 was found to be slightly better than PF-8380 (IC 50 =2.80nM), which is one of the most potent ATX inhibitors reported till date. Furthermore, 21 displayed higher potency (IC 50 =14.99nM) than the first clinical ATX inhibitor, GLPG1690 (IC 50 =242.00nM) in the human plasma assay. Molecular docking studies were carried out to explore the binding pattern of newly synthesized compounds within active site of ATX. Docking studies suggested the putative binding mode of the novel compounds. Good ATX inhibitory activity of 21 was attributed to the hydrogen bonding interactions with Asn230, Trp275 and active site water molecules; electrostatic interaction with catalytic zinc ion and hydrophobic interactions with amino acids of the hydrophobic pocket. Copyright © 2017 Elsevier Ltd. All rights reserved.

  5. Design, synthesis, X-ray crystallographic analysis, and biological evaluation of thiazole derivatives as potent and selective inhibitors of human dihydroorotate dehydrogenase.

    Science.gov (United States)

    Zhu, Junsheng; Han, Le; Diao, Yanyan; Ren, Xiaoli; Xu, Minghao; Xu, Liuxin; Li, Shiliang; Li, Qiang; Dong, Dong; Huang, Jin; Liu, Xiaofeng; Zhao, Zhenjiang; Wang, Rui; Zhu, Lili; Xu, Yufang; Qian, Xuhong; Li, Honglin

    2015-02-12

    Human dihydroorotate dehydrogenase (HsDHODH) is a flavin-dependent mitochondrial enzyme that has been certified as a potential therapeutic target for the treatment of rheumatoid arthritis and other autoimmune diseases. On the basis of lead compound 4, which was previously identified as potential HsDHODH inhibitor, a novel series of thiazole derivatives were designed and synthesized. The X-ray complex structures of the promising analogues 12 and 33 confirmed that these inhibitors bind at the putative ubiquinone binding tunnel and guided us to explore more potent inhibitors, such as compounds 44, 46, and 47 which showed double digit nanomolar activities of 26, 18, and 29 nM, respectively. Moreover, 44 presented considerable anti-inflammation effect in vivo and significantly alleviated foot swelling in a dose-dependent manner, which disclosed that thiazole-scaffold analogues can be developed into the drug candidates for the treatment of rheumatoid arthritis by suppressing the bioactivity of HsDHODH.

  6. Anodic oxidation of stilbenes bearing electron-withdrawing ring substituents

    Energy Technology Data Exchange (ETDEWEB)

    Halas, Summer M.; Okyne, Kwame; Fry, Albert J

    2003-06-15

    A number of disubstituted stilbenes bearing either two strong electron-withdrawing groups or one electron-withdrawing and one electron-donating group were synthesized and anodically oxidized in a divided cell in methanol at a carbon anode. A variety of types of products were obtained, most of which have never been observed upon oxidation of alkenes not bearing electron-withdrawing groups. A mechanistic scheme involving 2-methoxy-1,2-diarylethyl cations as key intermediates can account for all of the observed products. The nature of the products from each alkene is strongly correlated with the sum of the Hammett {sigma}{sup +} values of the ring substituents.

  7. Efficient One-Pot Synthesis of Thiazol-2-imine Derivatives through Regioselective Reaction Between Primary Amines, Phenylisothiocyanate, and α-Chloroacetaldehyde.

    Science.gov (United States)

    Nasiri, Farough; Sabahi-Agabager, Leila

    2017-01-01

    Thiazol-2-imine derivatives are interested for their pharmaceutical and biologic activities. A literature survey reveals that there have been no any reports on the synthesis of thiazol-2-imine derivatives without substituents in position C-4 and C-5 via one-pot reaction. Herein we report an efficient one-pot route for synthesis of these compounds in good to high yields. To a stirred mixture of amine (1 mmol) and phenylisothiocyanate (1 mmol) in EtOH (2 ml), KI (0.1 mmol) and DABCO (0.2 mmol) were added under reflux condition. Then α- chloroacetaldehyde (2 mmol) was added drop wise to the reaction mixture. After completion of the reaction, the product was purified over a silica gel short column (EtOAc/n-Hexane, 1:9). One pot reaction of primary amine, phenylisocyanate, and α-chloroacetaldehyde was carried out in the presence of various base and KI in different solvents. It was found that the maximum yield was obtained when the temperature reaches to the boiling point of EtOH. Comparing the reaction results in EtOH, CH3CN, THF, CH2Cl2, and H2O at reflux in the presence of various base, demonstrate that the yield of reaction in EtOH in the presence of DABCO was the most effective. When the reaction runs at the 20 mol% of the DABCO and 10 mol% of the KI, the yield and the time of the reaction were excellent. One-pot procedure can be used for the synthesis of thiazol-2-imine derivatives via the reaction of primary amines, α-chloroacetaldehyde, and phenylisothiocyanate in the presence of a catalytic amount of DABCO and potassium iodide in ethanol. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  8. Surface-enhanced Raman scattering studies on the interaction of phosphonate derivatives of imidazole, thiazole, and pyridine with a silver electrode in aqueous solution.

    Science.gov (United States)

    Podstawka, Edyta; Kudelski, Andrzej; Olszewski, Tomasz K; Boduszek, Bogdan

    2009-07-23

    Surface-enhanced Raman scattering (SERS) spectra from phosphonate derivatives of N-heterocyclic aromatic compounds immobilized on an electrochemically roughened silver electrode surface are reported and compared to Raman spectra of the corresponding solid species. The tested compounds contain imidazole [ImMeP ([hydroxy-(1H-imidazol-5-yl)-methyl]-phosphonic acid) and (ImMe)2P (bis[hydroxy-(1H-imidazol-4-yl)-methyl]-phosphinic acid)]; thiazole [BAThMeP ((butylamino-thiazol-2-yl-methyl)-phosphonic acid) and BzAThMeP ((benzylamino-thiazol-2-yl-methyl)-phosphonic acid)]; and pyridine ((PyMe)2P (bis[(hydroxy-pyridin-3-yl-methyl)]-phosphinic acid) aromatic rings. Changes in wavenumber, broadness, and the enhancement of N-heterocyclic aromatic ring bands upon adsorption are consistent with the adsorption primarily occurring through the N lone pair of electrons with the ring arranged in a largely edge-on manner for ImMeP and BzAThMeP or in a slightly inclined orientation to the silver electrode surface at an intermediate angle from the surface normal for (ImMe)2P, BAThMeP, and (PyMe)2P. A strong enhancement of a roughly 1500 cm(-1) SERS signal for ImMeP and (PyMe)2P is also observed. This phenomenon is attributed to the formation of a localized C=C bond, which is accompanied by a decrease in the ring-surface pi-electrons' overlap. In addition, more intense SERS bands due to the benzene ring in BzAThMeP are observed than those observed for the thiazole ring, which suggests a preferential adsorption of benzene. Some interaction of a phosphonate unit is also suggested but with moderate strength between biomolecules. The strength of the P=O coordination to the silver electrode is highest for ImMeP but lowest for BzAThMeP. For all studied biomolecules, the contribution of the structural components to their ability to interact with their receptors was correlated with the SERS patterns.

  9. Adsorbed States of phosphonate derivatives of N-heterocyclic aromatic compounds, imidazole, thiazole, and pyridine on colloidal silver: comparison with a silver electrode.

    Science.gov (United States)

    Podstawka, Edyta; Olszewski, Tomasz K; Boduszek, Bogdan; Proniewicz, Leonard M

    2009-09-03

    Here, we report a systematic surface-enhanced Raman spectroscopy (SERS) study of the structures of phosphonate derivatives of the N-heterocyclic aromatic compounds imidazole (ImMeP ([hydroxy(1H-imidazol-5-yl)methyl]phosphonic acid) and (ImMe)(2)P (bis[hydroxy-(1H-imidazol-4-yl)-methyl]phosphinic acid)), thiazole (BAThMeP (butylaminothiazol-2-yl-methyl)phosphonic acid) and BzAThMeP (benzylaminothiazol-2-yl-methyl)phosphonic acid)), and pyridine ((PyMe)(2)P (bis[(hydroxypyridin-3-yl-methyl)]phosphinic acid)) adsorbed on nanometer-sized colloidal particles. We compared these structures to those on a roughened silver electrode surface to determine the relationship between the adsorption strength and the geometry. For example, we showed that all of these biomolecules interact with the colloidal surface through aromatic rings. However, for BzAThMeP, a preferential interaction between the benzene ring and the colloidal silver surface is observed more so than that between the thiazole ring and this substrate. The PC(OH)C fragment does not take part in the adsorption process, and the phosphonate moiety of ImMeP and (ImMe)(2)P, being removed from the surface, only assists in this process.

  10. Synthesis, spectroscopic, electrochemical and computational studies of rhenium(i) tricarbonyl complexes based on bidentate-coordinated 2,6-di(thiazol-2-yl)pyridine derivatives.

    Science.gov (United States)

    Klemens, Tomasz; Czerwińska, Katarzyna; Szlapa-Kula, Agata; Kula, Slawomir; Switlicka, Anna; Kotowicz, Sonia; Siwy, Mariola; Bednarczyk, Katarzyna; Krompiec, Stanisław; Smolarek, Karolina; Maćkowski, Sebastian; Danikiewicz, Witold; Schab-Balcerzak, Ewa; Machura, Barbara

    2017-07-25

    Nine rhenium(i) complexes possessing three carbonyl groups together with a bidentate coordinated 2,6-di(thiazol-2-yl)pyridine derivative were synthesized to examine the impact of structure modification of the triimine ligand on the photophysical, thermal and electrochemical properties of [ReCl(CO)3(4-R(n)-dtpy-κ(2)N)]. The Re(i) complexes were fully characterized using IR, (1)H and (13)C, HRMS-ESI and single crystal X-ray analysis. Their thermal properties were evaluated using DSC and TGA measurements. Photoluminescence spectra of [ReCl(CO)3(4-R(n)-dtpy-κ(2)N)] were investigated in solution and in the solid state, at 298 and 77 K. Both emission wavelengths and quantum yields of [ReCl(CO)3(4-R(n)-dtpy-κ(2)N)] were found to be structure-related, demonstrating a crucial role of the substituent attached to the 2,6-di(thiazol-2-yl)pyridine skeleton. In order to fully understand the photophysical properties of [ReCl(CO)3(4-R(n)-dtpy-κ(2)N)], density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were performed. Furthermore, the complexes which showed appropriate solubility in chloroform were tested as an emissive active layer in OLED devices.

  11. Rational Design of Benzylidenehydrazinyl-Substituted Thiazole Derivatives as Potent Inhibitors of Human Dihydroorotate Dehydrogenase with in Vivo Anti-arthritic Activity

    Science.gov (United States)

    Li, Shiliang; Luan, Guoqin; Ren, Xiaoli; Song, Wenlin; Xu, Liuxin; Xu, Minghao; Zhu, Junsheng; Dong, Dong; Diao, Yanyan; Liu, Xiaofeng; Zhu, Lili; Wang, Rui; Zhao, Zhenjiang; Xu, Yufang; Li, Honglin

    2015-01-01

    Human dihydroorotate dehydrogenase (hDHODH) is an attractive therapeutic target for the treatment of rheumatoid arthritis, transplant rejection and other autoimmune diseases. Based on the X-ray structure of hDHODH in complex with lead compound 7, a series of benzylidenehydrazinyl-substituted thiazole derivatives as potent inhibitors of hDHODH were designed and synthesized, of which 19 and 30 were the most potent with IC50 values in the double-digit nanomolar range. Moreover, compound 19 displayed significant anti-arthritic effects and favorable pharmacokinetic profiles in vivo. Further X-ray structure and SAR analyses revealed that the potencies of the designed inhibitors were partly attributable to additional water-mediated hydrogen bond networks formed by an unexpected buried water between hDHODH and the 2-(2-methylenehydrazinyl)thiazole scaffold. This work not only elucidates promising scaffolds targeting hDHODH for the treatment of rheumatoid arthritis, but also demonstrates that the water-mediated hydrogen bond interaction is an important factor in molecular design and optimization. PMID:26443076

  12. Polymerization catalysts containing electron-withdrawing amide ligands

    Science.gov (United States)

    Watkin, John G.; Click, Damon R.

    2002-01-01

    The present invention describes methods of making a series of amine-containing organic compounds which are used as ligands for group 3-10 and lanthanide metal compounds. The ligands have electron-withdrawing groups bonded to them. The metal compounds, when combined with a cocatalyst, are catalysts for the polymerization of olefins.

  13. Synthesis and dyeing properties of some new monoazo disperse dyes derived from 2-amino-4-(2′,4′-dichlorophenyl-1,3 thiazole

    Directory of Open Access Journals (Sweden)

    Divyesh R. Patel

    2014-12-01

    Full Text Available Ten new monoazo disperse dyes (4a–j have been synthesized by coupling of diazotized 2-amino-4-(2′,4′-dichlorophenyl-1,3 thiazole (2 with various N-alkyl derivatives of substituted aniline (3a–j and their dyeing performance on polyester fiber has been assessed. These dyes are characterized by elemental analysis, UV–vis spectra, IR and NMR spectroscopy. The absorption maxima (λmax were recorded in DMF and were found to be in the range of 530–600 nm. The dyed polyester fabric showed fair to very good light fastness and very good to excellent washing and rubbing fastness properties with superior depth and levelness.

  14. Synthesis, antimicrobial evaluation and theoretical prediction of NMR chemical shifts of thiazole and selenazole derivatives with high antifungal activity against Candida spp.

    Science.gov (United States)

    Łączkowski, Krzysztof Z.; Motylewska, Katarzyna; Baranowska-Łączkowska, Angelika; Biernasiuk, Anna; Misiura, Konrad; Malm, Anna; Fernández, Berta

    2016-03-01

    Synthesis and investigation of antimicrobial activities of novel thiazoles and selenazoles is presented. Their structures were determined using NMR, FAB(+)-MS, HRMS and elemental analyses. To support the experiment, theoretical calculations of the 1H NMR shifts were carried out for representative systems within the DFT B3LYP/6-311++G** approximation which additionally confirmed the structure of investigated compounds. Among the derivatives, compounds 4b, 4h, 4j and 4l had very strong activity against reference strains of Candida albicans ATCC and Candida parapsilosis ATCC 22019 with MIC = 0.49-7.81 μg/ml. In the case of compounds 4b, 4c, 4h - 4j and 4l, the activity was very strong against of Candida spp. isolated from clinical materials, i.e. C. albicans, Candida krusei, Candida inconspicua, Candida famata, Candida lusitaniae, Candida sake, C. parapsilosis and Candida dubliniensis with MIC = 0.24-15.62 μg/ml. The activity of several of these was similar to the activity of commonly used antifungal agent fluconazole. Additionally, compounds 4m - 4s were found to be active against Gram-positive bacteria, both pathogenic staphylococci Staphylococcus aureus ATCC with MIC = 31.25-125 μg/ml and opportunistic bacteria, such as Staphylococcus epidermidis ATCC 12228 and Micrococcus luteus ATCC 10240 with MIC = 7.81-31.25 μg/ml.

  15. Molecular docking studies of 1-(substituted phenyl)-3-(naphtha [1, 2-d] thiazol-2-yl) urea/thiourea derivatives with human adenosine A2A receptor

    Science.gov (United States)

    Azam, Faizul; Prasad, Medapati Vijaya Vara; Thangavel, Neelaveni; Ali, Hamed Ismail

    2011-01-01

    Computational assessment of the binding interactions of drugs is an important component of computer-aided drug design paradigms. In this perspective, a set of 30 1-(substituted phenyl)-3-(naphtha[1, 2-d] thiazol-2-yl) urea/thiourea derivatives showing antiparkinsonian activity were docked into inhibitor binding cavity of human adenosine A2A receptor (AA2AR) to understand their mode of binding interactions in silico. Lamarckian genetic algorithm methodology was employed for docking simulations using AutoDock 4.2 program. The results signify that the molecular docking approach is reliable and produces a good correlation coefficient (r2 = 0.483) between docking score and antiparkinsonian activity (in terms of % reduction in catalepsy score). Potent antiparkinsonian agents carried methoxy group in the phenyl ring, exhibited both hydrophilic and lipophilic interactions with lower energy of binding at the AA2AR. These molecular docking analyses should, in our view, contribute for further development of selective AA2AR antagonists for the treatment of Parkinson's disease. PMID:21814389

  16. Molecular docking studies of 1-(substituted phenyl)-3-(naphtha [1, 2-d] thiazol-2-yl) urea/thiourea derivatives with human adenosine A(2A) receptor.

    Science.gov (United States)

    Azam, Faizul; Prasad, Medapati Vijaya Vara; Thangavel, Neelaveni; Ali, Hamed Ismail

    2011-01-01

    Computational assessment of the binding interactions of drugs is an important component of computer-aided drug design paradigms. In this perspective, a set of 30 1-(substituted phenyl)-3-(naphtha[1, 2-d] thiazol-2-yl) urea/thiourea derivatives showing antiparkinsonian activity were docked into inhibitor binding cavity of human adenosine A(2A) receptor (AA2AR) to understand their mode of binding interactions in silico. Lamarckian genetic algorithm methodology was employed for docking simulations using AutoDock 4.2 program. The results signify that the molecular docking approach is reliable and produces a good correlation coefficient (r(2) = 0.483) between docking score and antiparkinsonian activity (in terms of % reduction in catalepsy score). Potent antiparkinsonian agents carried methoxy group in the phenyl ring, exhibited both hydrophilic and lipophilic interactions with lower energy of binding at the AA(2A)R. These molecular docking analyses should, in our view, contribute for further development of selective AA(2A)R antagonists for the treatment of Parkinson's disease.

  17. Effect of electron-withdrawing power of the substituted group on OH ...

    Indian Academy of Sciences (India)

    Effect of electron-withdrawing power of the substituted group on ... depending on the concentration of acid and electron-withdrawing power, solute .... reaction of. •. OH radical with PTA was determined by formation kinetic studies at 330 and. 360 nm. The pseudo-first order rate increased linearly with solute concentration and ...

  18. Synthesis and biological activity of n-{5-(4-methylphenyl diazenyl-4-phenyl-1, 3-thiazol-2-yl}benzamide derivatives

    Directory of Open Access Journals (Sweden)

    Ashishkumar Kantilal Prajapati

    2011-01-01

    Full Text Available In the present study, various amides of 2-amino-5-(4-methylphenyl-diazenyl-4-phenyl-1, 3-thiazole was synthesized and their biological activities were evaluated. All the synthesized compounds were characterized by the combination of elemental analysis and standard spectroscopic methods. They are screened for anti-bacterial activity against Escherichia coli and Staphylococcus aureus as well as screened for antifungal activity against Aspergillus niger and Apergillus oryzae by cup plate method at 1 µg/ mL concentration in DMF.

  19. Synthesis and biological activity of N-{l_brace}5-(4-methylphenyl) diazenyl-4-phenyl-1, 3-thiazole-2-yl{r_brace}benzamide derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Prajapati, Ashishkumar K.; Modi, Vishal P. [The M.S. University of Baroda, Gujarat (India). Faculty of Technology and Engineering. Applied Chemistry Dept.

    2011-07-01

    In the present study, various amides of 2-amino-5-(4-methylphenyl)-diazenyl-4-phenyl-1, 3-thiazole was synthesized and their biological activities were evaluated. All the synthesized compounds were characterized by the combination of elemental analysis and standard spectroscopic methods. They are screened for anti-bacterial activity against Escherichia coli and Staphylococcus aureus as well as screened for antifungal activity against Aspergillus niger and Aspergillus oryzae by cup plate method at 1 {mu}g/ mL concentration in DMF. (author)

  20. Introduction effects of three electron-withdrawing groups into bis-styrylbenzene skeleton on photoelectric and photophysical properties

    Science.gov (United States)

    Mochizuki, Hiroyuki

    2017-02-01

    I synthesized three bis-styrylbenzene derivatives substituted with typical electron-withdrawing groups: E,E-1,4-bis(4-trifluoromethystyryl)benzene (CF3), E,E-1,4-bis(4-cyanostyryl)benzene (CN), and E,E-1,4-bis(4-nitrostyryl)benzene (NO2). The photophysical and photoelectrical properties of these compounds were evaluated in detail. In free molecules in the solution, the intramolecular charge transfer interaction appeared in NO2. In the solid state of CN, the intermolecular charge transfer interaction was observed in its fluorescence spectrum. On the other hand, CF3 did not show intra- and intermolecular charge transfer interactions in either the solid or solution state. The ionization potentials of CF3, CN, and NO2 were -6.52, -6.09, and -6.38 eV, respectively, suggesting that the trifluoromethyl group was most effective for decreasing ionization potentials.

  1. α-Aroylketene dithioacetal mediated synthesis of (E)-3-(benzo[d]thiazol-2-ylamino)-2-(1-methyl-1H-indole-3-carbonyl)-3-(methylthio)acrylonitrile derivatives and their biological evaluation ".

    Science.gov (United States)

    Bhale, Pravin; Chavan, Hemant Vilas; Dongare, Sakharam B; Sankpal, Sagar T; Bandgar, Babasaheb P

    2017-09-12

    • Background: The blending of two pharmacophores would generate novel molecular templates that are likely to exhibit interesting biological properties. • Objective: A facile, efficient and high yielding synthesis of (E)-3-(benzo[d]thiazol-2-ylamino)-2-(1-methyl-1H-indole-3-carbonyl)-3-(methylthio) acrylonitrile derivatives and evaluation of therapeutic potential. • Method: The synthesis of target molecules has been achieved by reacting 2-aminobenzothiazole and substituted 2-(1-methyl-1H-indole-3-carbonyl)-3,3-bis(methylthio)acrylonitrile in the presence of a catalytic amount of sodium hydride in THF. Structural investigations were carried using 1H NMR, 13C NMR, FT-IR, and HRMS data. • Results: In vitro anti-tumor evaluation of the synthesized compounds against MCF-7 (breast carcinoma) cell line revealed that they possess good anti-tumor activities. Compounds, 4j and 4i demonstrated significant activities against breast carcinoma (GI50 14.3 and 19.5 µM respectively). Most of the synthesized compounds were also found to be excellent NO, H2O2, DPPH, and superoxide radical scavengers. Anti-diabetic and anti-inflammatory evaluation also displayed moderate activity. • Conclusion: Among the compounds synthesized some of the compounds possess significant anticancer, antioxidant and anti-inflammatory properties. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  2. DFT Study of the Structure, Reactivity, Natural Bond Orbital and Hyperpolarizability of Thiazole Azo Dyes

    Directory of Open Access Journals (Sweden)

    Osman I. Osman

    2017-02-01

    Full Text Available The structure, reactivity, natural bond orbital (NBO, linear and nonlinear optical (NLO properties of three thiazole azo dyes (A, B and C were monitored by applying B3LYP, CAM-B3LYP and ωB97XD functionals with 6-311++G** and aug-cc-pvdz basis sets. The geometrical parameters,dipolemoments,HOMO-LUMO(highest occupied molecular orbital,lowest unoccupied molecular orbital energy gaps, absorption wavelengths and total hyperpolarizabilities were investigated in carbon tetrachloride (CCl4 chloroform (CHCl3, dichloromethane (CH2Cl2 and dimethlysulphoxide (DMSO. The donor methoxyphenyl group deviates from planarity with the thiazole azo moiety by ca. 38◦; while the acceptor dicyanovinyl, indandione and dicyanovinylindanone groups diverge by ca. 6◦. The HOMOs for the three dyes are identical. They spread over the methoxyphenyl donor moiety, the thiazole and benzene rings as π-bonding orbitals. The LUMOs are shaped up by the nature of the acceptor moieties. The LUMOs of the A, B and C dyes extend over the indandione, malononitrile and dicyanovinylindanone acceptor moieties, respectively, as π-antibonding orbitals. The HOMO-LUMO splittings showed that Dye C is much more reactive than dyes A and B. Compared to dyes A and B, Dye C yielded a longer maximum absorption wavelength because of the stabilization of its LUMOs relative to those of the other two. The three dyes show solvatochromism accompanied by significant increases in hyperpolarizability. The enhancement of the total hyperpolarizability of C compared to those of A and B is due to the cumulative action of the long π-conjugation of the indanone ring and the stronger electron-withdrawing ability of the dicyanovinyl moiety that form the dicyanovinylindanone acceptor group. These findings are facilitated by a natural bond orbital (NBO technique. The very high total hyperpolarizabilities of the three dyes define their potent nonlinear optical (NLO behaviour.

  3. DFT Study of the Structure, Reactivity, Natural Bond Orbital and Hyperpolarizability of Thiazole Azo Dyes.

    Science.gov (United States)

    Osman, Osman I

    2017-02-01

    The structure, reactivity, natural bond orbital (NBO), linear and nonlinear optical (NLO) properties of three thiazole azo dyes (A, B and C) were monitored by applying B3LYP, CAM-B3LYP and ωB97XD functionals with 6-311++G** and aug-cc-pvdz basis sets. The geometrical parameters,dipolemoments,HOMO-LUMO(highest occupied molecular orbital,lowest unoccupied molecular orbital) energy gaps, absorption wavelengths and total hyperpolarizabilities were investigated in carbon tetrachloride (CCl4) chloroform (CHCl3), dichloromethane (CH2Cl2) and dimethlysulphoxide (DMSO). The donor methoxyphenyl group deviates from planarity with the thiazole azo moiety by ca. 38◦; while the acceptor dicyanovinyl, indandione and dicyanovinylindanone groups diverge by ca. 6◦. The HOMOs for the three dyes are identical. They spread over the methoxyphenyl donor moiety, the thiazole and benzene rings as π-bonding orbitals. The LUMOs are shaped up by the nature of the acceptor moieties. The LUMOs of the A, B and C dyes extend over the indandione, malononitrile and dicyanovinylindanone acceptor moieties, respectively, as π-antibonding orbitals. The HOMO-LUMO splittings showed that Dye C is much more reactive than dyes A and B. Compared to dyes A and B, Dye C yielded a longer maximum absorption wavelength because of the stabilization of its LUMOs relative to those of the other two. The three dyes show solvatochromism accompanied by significant increases in hyperpolarizability. The enhancement of the total hyperpolarizability of C compared to those of A and B is due to the cumulative action of the long π-conjugation of the indanone ring and the stronger electron-withdrawing ability of the dicyanovinyl moiety that form the dicyanovinylindanone acceptor group. These findings are facilitated by a natural bond orbital (NBO) technique. The very high total hyperpolarizabilities of the three dyes define their potent nonlinear optical (NLO) behaviour.

  4. A Convenient Method for Synthesis of Benzo[d]thiazoles in Water and Solvent Free Condition

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Soon Byung; Chun, Eun Jeong; Noh, Young Ri; Yoon, Yong Jin; Lee, Sanggeyong [Gyeongsang National Univ., Jinju (Korea, Republic of)

    2013-09-15

    A convenient and environmentally friendly method for the synthesis of benzo[d]thiazoles was developed. All of the reactants were well converted to desired product. The generality of this method could be able to synthesis of variable corresponding benzo[d]tiazole derivatives. Benzo[d]thiazoles and their derivatives are most commonly synthesized by one of the following methods; the condensation of 2-aminothio-phenol with substituted carboxylic acids, aldehydes, acyl chlorides, and esters. And also many reactions for synthesis of benzo[d]thiazoles by cyclocondensation of 2-aminothio-phenol and aldehydes were proceeded under the presence of catalyst such as (pmlm)Br, I{sub 2}, ZrOCl{sub 2}·8H{sub 2}O, TMSCl, H{sub 2}O, PCC, CAN, and hypervalent iodine(III). One of the other route is intramolecular cyclization of N-(2-halo-phenyl) benzo[d]thioamides.

  5. Ethylene oligomerisation and polymerisation with nickel phosphanylenolates bearing electron-withdrawing substituents: Structure-reactivity relationships.

    Science.gov (United States)

    Kuhn, Pierre; Sémeril, David; Jeunesse, Catherine; Matt, Dominique; Neuburger, Markus; Mota, Antonio

    2006-07-05

    Three SHOP-type catalysts, in which the C=C(O) double bond was substituted by electron-withdrawing substituents, [Ni{Ph2PC(R1)=C(R2)O}Ph(PPh3)] (2: R1,R2 = -C(Me)=NN(Ph)-; 3: R1 = CO2Et, R2 = Ph; 4: R1 = CO2Et, R2 = CF3), were assessed as ethylene-oligomerisation and -polymerisation catalysts and compared to Keim's complex, [Ni{Ph2PCH=C(Ph)O}Ph(PPh3)] (1). A rationale for the influence of the double-bond substituents of the P,O-chelate unit on the catalytic properties is proposed, on the basis of X-ray diffraction studies, spectroscopic data and DFT-B3 LYP calculations. Whatever their relative electron-withdrawing strength, the R1 and R2 substituents induce an increase in activity with respect to catalyst 1. For those systems in which the basicity of the oxygen atom is decreased relative to that of the phosphorus atom, the chain-propagation rate increases with respect to that for catalyst 1. Reduction of the basicity of the P relative to that of the O, however, induces higher chain-termination rates.

  6. thiazoles

    African Journals Online (AJOL)

    NICO

    of drugs10 or improves the technical characteristics of materi- als.11,12. Very little is known concerning .... 2.0 cm × 6.0 cm aluminium sheets recoated with silica gel 60 containing a fluorescent indicator, to a thickness of 0.25. The preparation of 3-amino-5-phenylthiophene-2-carboxylic acid 1a–e and thiophenamines 3a–e ...

  7. N-Propargylamines: versatile building blocks in the construction of thiazole cores

    Directory of Open Access Journals (Sweden)

    S. Arshadi

    2017-03-01

    Full Text Available Thiazoles and their hydrogenated analogues are not only key structural units in a wide variety of natural products but they also constitute important building blocks in medicinal chemistry. Therefore, the synthesis of these compounds using new protocols is always interesting. It is well known that N-propargylamines can undergo a number of cyclization reactions to produce various nitrogen-containing heterocycles. In this review, we highlight the most important developments on the synthesis of thiazole and its derivatives starting from N-propargylamines. This review will be helpful in the development of improved methods for the synthesis of natural and biologically important compounds.

  8. Direct nucleophilic difluoromethylation of aromatic isoxazoles activated by electron-withdrawing groups using (difluoromethyltrimethylsilane

    Directory of Open Access Journals (Sweden)

    Xin Wang

    2014-12-01

    Full Text Available The activation of aromatic diaryl isoxazoles with strong electron-withdrawing groups, such as the nitro, triflyl, and the phenylsulfonyl groups, at the 4-position has enabled the first regio- and diastereoselective difluoromethylation at the 5-position of isoxazoles by nucleophilic addition using (difluoromethyl trimethylsilane, Me3SiCF2H, to provide difluoromethylated isoxazolines in good yields. Conjugated styryl-4-nitroisoxazoles were also nicely converted into the corresponding CF2H adducts with high regio- and excellent diastereoselectivities. Since the trifluoromethylated analogs of the corresponding diaryl-isoxazolines are effective ectoparasiticides, represented by fluralaner, should a series of difluoromethylated isoxazolines be obtained, they would be of great importance as promising drug candidates in this field.

  9. Synthesis and Characterization of Stable Anion Exchange Membranes: The Addition of Electron-withdrawing Group

    Directory of Open Access Journals (Sweden)

    Gülşen ALBAYRAK ARI

    2016-10-01

    Full Text Available Anion exchange membranes (AEM based on poly(2,6-dimethyl-1,4-phenylene oxide (PPO were used as polymer electrolyte membrane for fuel cell applications. The membranes were prepared via bromination, quaternization and nitration reactions and their fuel cell-related properties (water uptake, ion exchange capacity, ionic conductivity were determined. Also, the structures and thermal properties were studied with Fourier transform infrared spectroscopy (FTIR, Size exclusion chromatography (SEC and Differential scanning calorimetry (DSC. Nitration of quaternized PPO (Q-PPO leaded to a decrease in water uptake and ion exchange capacity of the AEM. However, Q-PPO membrane treated with nitration reaction (NO2-Q-PPO exhibited a significant alkaline stability compared to quaternized PPO (Q-PPO.   The results indicated that the addition of electron-withdrawing group, such as nitro, into the structure in order to improve in alkaline stability is a promising new route for preparation alkaline stable AEM membranes.

  10. Synthesis, Characterization and Antibacterial Activity of Schiff Bases and their Metal Complexes Derived from 4-Acyl-1-phenyl-3-methyl-2-pyrazolin-5-ones and 2-Amino-4(4'-methylphenyl-thiazole

    Directory of Open Access Journals (Sweden)

    A. S. Thakar

    2010-01-01

    Full Text Available 4-Acyl-1-phenyl-3-methyl-2-pyrazolin-5-ones condensed with 2-amino-4(4'-methylphenyl-thiazole to form Schiff base. These Schiff bases from complexes of type ML22H2O (M=Mn, Fe, Co, Ni and Cu. Elemental analysis, magnetic susceptibility, electrical conductance, electronic and Infrared spectral data suggested octahedral structure for the complexes. All the compounds were tested for their antibacterial activity. The result indicates that the growth of the tested organism was inhibited by most of the compounds. These Schiff bases are characterized by elemental analysis, mass spectra, 1H-NMR spectra, 13C NMR spectra and FT IR spectra.

  11. Molybdenum Imido Alkylidene Metathesis Catalysts that Contain Electron Withdrawing Biphenolates or Binaphtholates

    Science.gov (United States)

    Singh, Rojendra; Czekelius, Constantin; Schrock, Richard R.; Müller, Peter; Hoveyda, Amir H.

    2008-01-01

    We have prepared new Mo(NR)(CHCMe2Ph)(diolate) complexes (R = 2,6-i-Pr2C6H3, 2,6-Me2C6H3, 1-Adamantyl, or 2-CF3C6H4) that contain relatively electron-withdrawing binaphtholate (3,3′-bis-(9-anthracenyl), 3,3′-bispentafluorophenyl, or 3,3′-bis(3,5-bis(trifluoromethyl)phenyl) or biphenolate (3,3′-di-tert-butyl-5,5′-bistrifluoromethyl-6,6′-dimethyl-1,1′-biphenyl-2,2′-diolate) ligands. We also have prepared new monomeric Mo(NR)(CHCMe2Ph)(2,5-dimethylpyrrolide)2 complexes and have treated them with biphenols or binaphthols in order to prepare several Mo(NR)(CHCMe2Ph)(diolate) species. In one case the new Mo(NR)(CHCMe2Ph)(diolate) complexes could be prepared only through reaction of a binaphthol [3,3′-bis(pentafluorophenyl)binaphthol] with a bis(2,5-dimethylpyrrolide) complex. The pyrrolide approach can be employed either to isolate catalysts on a preparative scale or to generate catalysts in situ. Several simple preliminary ring-closing metathesis reactions show that the new complexes are catalytically competent. PMID:18953421

  12. A versatile multi-component one-pot thiazole synthesis

    NARCIS (Netherlands)

    Heck, Stefan; Dömling, Alexander

    2000-01-01

    A new multi-component reaction (MCR) of oxo components, primary amines, thiocarboxylic acids and a special isocyanide yielding 2,4-disubstituted thiazoles is described. This one-pot, one-step reaction is an alternative to current methods of thiazole ring formation and can be applied to combinatorial

  13. Synthesis, SAR and molecular docking studies of benzo[d]thiazole-hydrazones as potential antibacterial and antifungal agents.

    Science.gov (United States)

    Zha, Gao-Feng; Leng, Jing; Darshini, N; Shubhavathi, T; Vivek, H K; Asiri, Abdullah M; Marwani, Hadi M; Rakesh, K P; Mallesha, N; Qin, Hua-Li

    2017-07-15

    A series of new benzo[d]thiazole-hydrazones analogues were synthesized and screened for their in vitro antibacterial and antifungal activities. The results revealed that compounds 13, 14, 15, 19, 20, 28 and 30 exhibited superior antibacterial potency compared to the reference drug chloramphenicol and rifampicin. Compounds 5, 9, 10, 11, 12, 28 and 30 were found to be good antifungal activity compared to the standard drug ketoconazole. A preliminary study of the structure-activity relationship (SAR) revealed that the antimicrobial activity depended on the effect of different substituents on the phenyl ring. The electron donating (OH and OCH 3 ) groups presented in the analogues, increase the antibacterial activity (except compound 12), interestingly, while the electron withdrawing (Cl, NO 2 , F and Br) groups increase the antifungal activity (except compound 19 and 20). In addition, analogues containing thiophene (28) and indole (30) showed good antimicrobial activities. Whereas, aliphatic analogues (24-26) shown no activities in both bacterial and fungal stains even in high concentrations (100µg/mL). Molecular docking studies were performed for all the synthesized compounds of which compounds 11, 19 and 20 showed the highest glide G-score. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. 2-{5-(1,3-Benzodioxol-5-yl-1-[4-(4-chlorophenyl-1,3-thiazol-2-yl]-4,5-dihydro-1H-pyrazol-3-yl}pyrazine

    Directory of Open Access Journals (Sweden)

    Suban Syed Shafi

    2010-03-01

    Full Text Available A simple method for the synthesis of a pyrazolyl thiazole derivative containing a piperonal moiety was developed. Thus, 2-{5-(1,3-benzodioxol-5-yl-1-[4-(4-chlorophenyl-1,3-thiazol-2-yl]-4,5-dihydro-1H-pyrazol-3-yl}pyrazine was synthesized using microwave irradiation and characterized by NMR, IR and LCMS data.

  15. Development of bis-thiazoles as inhibitors of triosephosphate isomerase from Trypanosoma cruzi. Identification of new non-mutagenic agents that are active in vivo.

    Science.gov (United States)

    Álvarez, Guzmán; Martínez, Jennyfer; Varela, Javier; Birriel, Estefania; Cruces, Eugenia; Gabay, Martín; Leal, Sandra M; Escobar, Patricia; Aguirre-López, Beatriz; Cabrera, Nallely; Tuena de Gómez-Puyou, Marietta; Gómez Puyou, Armando; Pérez-Montfort, Ruy; Yaluff, Gloria; Torres, Susana; Serna, Elva; Vera de Bilbao, Ninfa; González, Mercedes; Cerecetto, Hugo

    2015-07-15

    The neglected disease American trypanosomiasis is one of the major health problems in Latin America. Triosephosphate isomerase from Trypanosoma cruzi (TcTIM), the etiologic agent of this disease, has been proposed as a druggable target. Some bis-benzothiazoles have been described as irreversible inhibitors of this enzyme. On the other hand, new bioactive furane-containing thiazoles have been described as excellent in vivo anti-T. cruzi agents. This encouraged us to design and develop new bis-thiazoles with potential use as drugs for American trypanosomiasis. The bis-thiazol 5, 3,3'-allyl-2,2'-bis[3-(2-furyl)-2-propenylidenehydrazono]-2,2',3,3'-tetrahydro-4,4'-bisthiazole, showed the best in vitro anti-T. cruzi profile with a higher selectivity index than the reference drugs Nifurtimox and Benznidazole against amastigote form of the parasite. This derivative displayed marginal activity against TcTIM however the bis-thiazol 14, 3-allyl-2-[3-(2-furyl)-2-propenylidenehydrazono]-3'-phenyl-2'-(3-phenyl-2-propenylidenehydrazono]-2,2',3,3'-tetrahydro-4,4'-bisthiazole, was an excellent inhibitor of the enzyme of the parasite. The absence of both in vitro mutagenic and in vivo toxicity effects, together with the activity of bis-thiazol 5in vivo, suggests that this compound is a promising anti-T. cruzi agent surpassing the "hit-to-lead" stage in the drug development process. Copyright © 2015. Published by Elsevier Masson SAS.

  16. Effects of electron-withdrawing group and electron-donating core combinations on physical properties and photovoltaic performance in D-pi-A star-shaped small molecules

    NARCIS (Netherlands)

    Luponosov, Yuriy N.; Min, Jie; Solodukhin, Alexander N.; Kozlov, Oleg V.; Obrezkova, Marina A.; Peregudova, Svetlana M.; Ameri, Tayebeh; Chvalun, Sergei N.; Pshenichnikov, Maxim S.; Brabec, Christoph J.; Ponomarenko, Sergei A.

    The first representatives of star-shaped molecules having 3-alkylrhodanine (alkyl-Rh) electron-withdrawing groups, linked through bithiophene pi-spacer with electron-donating either triphenylamine (TPA) or tris(2-methoxyphenyl)amine (m-TPA) core were synthesized. The physical properties and

  17. 2-Pyridyl thiazoles as novel anti-Trypanosoma cruzi agents: structural design, synthesis and pharmacological evaluation.

    Science.gov (United States)

    Cardoso, Marcos Veríssimo de Oliveira; de Siqueira, Lucianna Rabelo Pessoa; da Silva, Elany Barbosa; Costa, Lívia Bandeira; Hernandes, Marcelo Zaldini; Rabello, Marcelo Montenegro; Ferreira, Rafaela Salgado; da Cruz, Luana Faria; Moreira, Diogo Rodrigo Magalhães; Pereira, Valéria Rêgo Alves; de Castro, Maria Carolina Accioly Brelaz; Bernhardt, Paul V; Leite, Ana Cristina Lima

    2014-10-30

    The present work reports on the synthesis, anti-Trypanosoma cruzi activities and docking studies of a novel series of 2-(pyridin-2-yl)-1,3-thiazoles derived from 2-pyridine thiosemicarbazone. The majority of these compounds are potent cruzain inhibitors and showed excellent inhibition on the trypomastigote form of the parasite, and the resulting structure-activity relationships are discussed. Together, these data present a novel series of thiazolyl hydrazones with potential effects against Chagas disease and they could be important leads in continuing development against Chagas disease. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  18. EFSA CEF Panel (EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids), 2015. Scientific Opinion on Flavouring Group Evaluation 21, Revision 5 (FGE.21Rev5): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30

    DEFF Research Database (Denmark)

    Nørby, Karin Kristiane; Beltoft, Vibe Meister

    The Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids of the European Food Safety Authority was requested to evaluate 41 flavouring substances in Flavouring Group Evaluation 21, Revision 5, using the Procedure in Commission Regulation (EC) No 1565/2000. This revision.......108, 15.115, 15.116, 15.118 and 15.135] do not give rise to safety concerns at their levels of dietary intake, estimated on the basis of the Maximised Survey-derived Daily Intake (MSDI) approach. Besides the safety assessment of these flavouring substances, the specifications for the materials of commerce...

  19. Antibacterial Evaluation of Synthetic Thiazole Compounds In Vitro and In Vivo in a Methicillin-Resistant Staphylococcus aureus (MRSA) Skin Infection Mouse Model

    Science.gov (United States)

    Mohammad, Haroon; Cushman, Mark; Seleem, Mohamed N.

    2015-01-01

    The emergence of community-associated methicillin-resistant Staphylococcus aureus (MRSA), including strains resistant to current antibiotics, has contributed to an increase in the number of skin infections reported in humans in recent years. New therapeutic options are needed to counter this public health challenge. The aim of the present study was to examine the potential of thiazole compounds synthesized by our research group to be used topically to treat MRSA skin and wound infections. The broth microdilution method confirmed that the lead thiazole compound and four analogues are capable of inhibiting MRSA growth at concentrations as low as 1.3 μg/mL. Additionally, three compounds exhibited a synergistic relationship when combined with the topical antibiotic mupirocin against MRSA in vitro via the checkerboard assay. Thus the thiazole compounds have potential to be used alone or in combination with mupirocin against MRSA. When tested against human keratinocytes, four derivatives of the lead compound demonstrated an improved toxicity profile (were found to be non-toxic up to a concentration of 20 μg/mL). Utilizing a murine skin infection model, we confirmed that the lead compound and three analogues exhibited potent antimicrobial activity in vivo, with similar capability as the antibiotic mupirocin, as they reduced the burden of MRSA present in skin wounds by more than 90%. Taken altogether, the present study provides important evidence that these thiazole compounds warrant further investigation for development as novel topical antimicrobials to treat MRSA skin infections. PMID:26536129

  20. Influence of the aromatic substitutes in the thermal and kinetic behavior of mesoionic compounds of the 1,3-thiazole-5-tiolate system

    Energy Technology Data Exchange (ETDEWEB)

    Alves de Morais, Soraya, E-mail: sorayaamorais@yahoo.com.b [Universidade Estadual da Paraiba, Departamento de Quimica, Av. Baraunas, s/n, Campina Grande, PB (Brazil); Rogrigues da Silva Morais, Crislene, E-mail: crislene@pq.cnpq.b [Universidade Federal de Campina Grande, Unidade Academica de Engenharia de Materiais, Av. Aprigio Veloso, 882, Campina Grande, PB (Brazil); Filgueiras de Athayde Filho, Petronio, E-mail: athayde-filho@pq.cnpq.b [Universidade Federal da Paraiba, Departamento de Quimica - CCEN, 58.081-970, Joao Pessoa, PB (Brazil); Freitas Lira, Bruno, E-mail: brunofrlira@hotmail.co [Universidade Federal da Paraiba, Departamento de Quimica - CCEN, 58.081-970, Joao Pessoa, PB (Brazil); Feitosa de Souza, Marcos Antonio, E-mail: ramcos31@yahoo.com.b [Universidade Federal da Paraiba, Departamento de Quimica - CCEN, 58.081-970, Joao Pessoa, PB (Brazil)

    2010-04-16

    In this work, three mesoionic compounds of the 1,3-thiazole-5-tiolat system were studied, derived from amino acids of the glycerin through 1,3-dipolar cyclo-addition/reversion reaction. The mesoionic compounds were characterized as: MI-1 (mesoionic 2-(4-chlorophenyl)-3-methyl-4-phenyl-1,3-thiazole-5-tiolat); MI-2 (mesoionic 2-(4-chlorophenyl)-3-methyl-4-(4-isopropylphenyl)-1,3-thiazole-5-tiolat) and MI-3 (Mesoionic 2-(4-clorophenyl)-3-methyl-4-(methoxyphenyl)-1,3-thiazole-5-tiolate). These compounds were characterized by infrared spectroscopy (IR), nuclear magnetic resonance (NMR), thermogravimetry (TG) and differential scanning calorimeter (DSC). Also, the kinetic study of the thermal decomposition by non-isothermal thermogravimetry has been realized, presenting, the kinetic and thermal behavior of these compounds. The results of the spectroscopic analysis confirmed the structure of the synthesized mesoionic compounds. The DSC curves of the mesoionic compounds MI-1, MI-2, and MI-3 indicated the fusion of two of them followed by a subsequent decomposition. The TG/DTG curves showed that the decomposition of the mesoionic compounds MI-1, MI-2 and MI-3 occurred in several steps.

  1. Synthesis of some p-toluenesulfonyl-hydrazinothiazoles and hydrazino-bis-thiazoles and their anticancer activity.

    Science.gov (United States)

    Zaharia, Valentin; Ignat, Adriana; Palibroda, Nicolae; Ngameni, Bathélémy; Kuete, Victor; Fokunang, Charles N; Moungang, Marlyse L; Ngadjui, Bonaventure T

    2010-11-01

    A series of novel p-toluenesulfonyl-hydrazinothiazoles and hydrazino-bis-thiazoles derivatives (2a-f, 3a-f and 5-8) were synthesized by initial condensation of p-toluenesulfonylthiosemicarbazide 1 with a series of α-halogenocarbonyls in acetone or dimethylformamide (DMF)/acetone, mixture. All our synthesized compounds were submitted for further acylation reaction in the presence of acetic anhydride. The structures of newly synthesized derivatives 2a-f, 3a-f and 5-8 were confirmed by IR, (1)H-NMR, EIMS spectral data and elemental analysis. Compounds 2a, 2c, 2d, 2e and 3a showed significant anticancer activities (IC(50)<10 μM) on both prostate DU-145 and hepatocarcinoma Hep-G2 cancer cell lines. Copyright © 2010 Elsevier Masson SAS. All rights reserved.

  2. Inhibition effects of acetyl coumarines and thiazole derivatives on ...

    Indian Academy of Sciences (India)

    Department of P.G. Studies and Research in Chemistry, Kuvempu University, Shankarghatta 577 451, India. †Department of Chemistry, S.D.M. ... research work revealed the use of a large number of organic compounds of different nature ... grounded with different grades of emery papers, washed with water and rinsed with ...

  3. Synthesis, cytotoxic and antibacterial activities of 6-bromobenzo[d]thiazol-2(3H-one-[1,2,3] triazole hybrids

    Directory of Open Access Journals (Sweden)

    Vasudeva Reddy Nagavelli

    2016-07-01

    Full Text Available A series of new 6-bromobenzo[d]thiazol-2(3H-one derived 1,2,3-triazole derivatives (3a-j have been synthesized by 1,3-dipolar cycloaddition of 6-bromobenzo[d]thiazol-2(3H-one (2 with propargyl bromide and different aryl azides in a copper catalyzed one-pot reaction. All the synthesized compounds (3a-j were evaluated for their in vitro cytotoxic activity against two human cancer cell lines MCF-7 and HeLa. The results showed that these compounds showed good cytotoxicity against the tested cell lines as compared with that of standard drug Cisplatin. The antibacterial activity of the newly synthesized triazole derivatives (3a-j were also studied against different bacteria. The activity results showed that majority of compounds showed good to moderate antibacterial activity compared with positive control drug Streptomycin.

  4. [Pathomorphological studies of experimental thiazole-80 poisoning in sheep].

    Science.gov (United States)

    Petkov, P

    1979-01-01

    Investigations on the pathomorphological changes occurring in the organisms of 4 sheep poisoned experimentally by varying Thiazole-80 doses applied orally were made. It was established macroscopically that after opening the rumen a smell of sulfuric hydrogen is felt. The abomasum was with rusty brown haemorrhages and liver distrophy as well as enlarged gall bladder were observed. The histological studies of parenchymal organs revealed vascular disturbances, hyperemia, oedema and intervascular haemolysis. A heavy diffuse nephrosis, hyaline and protein cylinders were found in the kidney cortex, while in the ganglial cells of medula oblongata were evident degenerative changes. Histochemically, in sheep poisoned by thiazole-80, a well expressed reaction to iron in the lungs, leptomeniges and distrophic hepatocytes were established. Glycogen quantity in the liver was considerably reduced.

  5. Synthesis, Antibacterial Activity, Interaction with Nucleobase and Molecular Docking Studies of 4-Formylbenzoic Acid Based Thiazoles.

    Science.gov (United States)

    Laczkowski, Krzysztof Z; Biernasiuk, Anna; Baranowska-Laczkowska, Angelika; Misiura, Konrad; Malm, Anna; Plech, Tomasz; Paneth, Agata

    2016-01-01

    Synthesis, characterization and investigation of antibacterial activity of ten novel Schiff base derivatives of 4-formylbenzoic acid is presented. Their structures were determined using 1H and 13CNMR, EI(+)-MS and elemental analyses. Additionally, DFT calculations of interaction energies in complexes of the novel drugs and DNA bases are carried out. Design and synthesis of thiazole derivatives with benzoic acid scaffold to obtain compounds with an improved antibacterial activity. The examined compounds were screened in vitro for antibacterial activity using the broth microdilution method. Geometrical parameters of the investigated complexes were optimized within the Density Functional Theory (DFT) approximation using the B3LYP functional and the 6-311G** basis set. The docking simulations were performed using the FlexX docking module. Among the derivatives, compound 4b showed very strong bacterial activity against staphylococci, MIC 1.95-3.91 µg/ml, micrococci, MIC 0.98 µg/ml, and Bacillus spp., MIC 7.81-15.62 µg/ml. The compounds 4c, 4d, 4e and 4j also showed high bioactivity against staphylococci, MIC 3.91-31.25 µg/ml, and micrococci, MIC 0.98-15.62 µg/ml. Interaction energy values for investigated guanine complexes are about 2 kcal/mol lower than for the corresponding cytosine complexes. Molecular docking studies of all compounds on the active sites of bacterial enzymes indicated gyrase B as possible target. To conclude, an efficient and economic method for the synthesis of thiazoles containing benzoic acid moiety has been developed. The results of antibacterial screenings reveal that some obtained compounds show high to very strong antibacterial activity. The DFT calculations showed that interaction of the obtained drugs with guanine is stronger than with cytosine. Molecular docking studies of all compounds on the active sites of bacterial enzymes indicated gyrase B as possible target.

  6. Operational electrochemical stability of thiophene-thiazole copolymers probed by resonant Raman spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Wade, Jessica; Wood, Sebastian; Kim, Ji-Seon, E-mail: ji-seon.kim@imperial.ac.uk [Department of Physics and Centre for Plastic Electronics, Imperial College London, London SW7 2AZ (United Kingdom); Beatrup, Daniel; Hurhangee, Michael; McCulloch, Iain; Durrant, James R. [Department of Chemistry and Centre for Plastic Electronics, Imperial College London, London SW7 2AY (United Kingdom); Bronstein, Hugo [Department of Chemistry and Centre for Plastic Electronics, Imperial College London, London SW7 2AY (United Kingdom); Department of Chemistry, University College London, London WC1H 0AJ (United Kingdom)

    2015-06-28

    We report on the electrochemical stability of hole polarons in three conjugated polymers probed by resonant Raman spectroscopy. The materials considered are all isostructural to poly(3-hexyl)thiophene, where thiazole units have been included to systematically deepen the energy level of the highest occupied molecular orbital (HOMO). We demonstrate that increasing the thiazole content planarizes the main conjugated backbone of the polymer and improves the electrochemical stability in the ground state. However, these more planar thiazole containing polymers are increasingly susceptible to electrochemical degradation in the polaronic excited state. We identify the degradation mechanism, which targets the C=N bond in the thiazole units and results in disruption of the main polymer backbone conjugation. The introduction of thiazole units to deepen the HOMO energy level and increase the conjugated backbone planarity can be beneficial for the performance of certain optoelectronic devices, but the reduced electrochemical stability of the hole polaron may compromise their operational stability.

  7. Highly Efficient One-Pot Synthesis of 2,4-Disubstituted Thiazoles Using Au(I Catalyzed Oxidation System at Room Temperature

    Directory of Open Access Journals (Sweden)

    Gongde Wu

    2016-08-01

    Full Text Available In the present work, gold complex catalysts with Mor-DalPhos ligands were successfully prepared using mesylates as counter ions. Seven ammonium sulfonates were synthesized to promote the production of intermediate sulfonyloxymethyl ketone. It was found that low-acidity N,N-dimethylbenzenaminium methanesulfonate showed excellent activity in the reaction. Furthermore, the catalysts effectively avoided the loss of activity due to the low acidity. Various thioamides were directly added to the resulting reaction mixture without the separation of intermediate product. Then, twenty kinds of 2,4-disubstituted thiazoles were efficiently synthesized at room temperature with the highest yield of 91%. This work provides an efficiency and mild gold-catalyzed oxidation system for the one-pot synthesis of thiazole and its derivatives.

  8. The Diels-Alder Cycloaddition Reaction of Substituted Hemifullerenes with 1,3-Butadiene: Effect of Electron-Donating and Electron-Withdrawing Substituents.

    Science.gov (United States)

    Mojica, Martha; Méndez, Francisco; Alonso, Julio A

    2016-02-12

    The Diels-Alder (DA) reaction provides an attractive route to increase the number of six member rings in substituted Polycyclic Aromatic Hydrocarbons (PAHs). The density functional theory (DFT) B3LYP method has been used in this work to inquire if the substitution of H over the edge of triindenetriphenylene (pristine hemifullerene 1) and pentacyclopentacorannulene (pristine hemifullerene 2), could improve the DA cycloaddition reaction with 1,3-butadiene. The substituents tested include electron-donating (NH₂, OMe, OH, Me, i-Pr) and electron-withdrawing groups (F, COOH, CF₃, CHO, CN, NO₂). The electronic, kinetic and thermodynamic parameters of the DA reactions of the substituted hemifullerenes with 1,3-butadiene have been analyzed. The most promising results were obtained for the NO₂ substituent; the activation energy barriers for reactions using this substituent were lower than the barriers for the pristine hemifullerenes. This leads us to expect that the cycloadditions to a starting fullerene fragment will be possible.

  9. Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells

    Directory of Open Access Journals (Sweden)

    Rody Soto-Rojo

    2016-01-01

    Full Text Available Eight coumarin derivative dyes were studied by varying the π-bridge size with different thiophene and thiazole units for their potential use in dye-sensitized solar cells (DSSC. Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital and the Lowest Unoccupied Molecular Orbital, and ultraviolet-visible absorption spectra were calculated by Density Functional Theory (DFT and Time-Dependent-DFT. All molecular properties were analyzed to decide which dye was the most efficient. Furthermore, chemical reactivity parameters, such as chemical hardness, electrophilicity index, and electroaccepting power, were obtained and analyzed, whose values predicted the properties of the dyes in addition to the rest of the studied molecular properties. Our calculations allow us to qualitatively study dye molecules and choose the best for use in a DSSC. The effects of π-bridges based on thiophenes, thiazoles, and combinations of the two were reviewed; dyes with three units mainly of thiazole were chosen as the best photosensitizers for DSSC.

  10. Relationship Structure - Activity. Phenolic Group and Aromatic Electron- Withdrawing Effect of Substituents as Pharmacophores for the Antipyretic Activity

    OpenAIRE

    Joseph Ngongo Molisho

    2015-01-01

    2-Hydroxy-5-nitro benzoic acid 1 has been synthesized from acetyl salicylic acid known as aspirin. The synthesized compound has been characterized using proton, carbon-13 Nuclear Magnetic Resonance data. The evaluation of its in vivo antipyretic activities above the Wistars rats shows that the derivative 1 is most active than its analogue aspirin. The derivative 1 shows an average temperature decrease of 1,4°C at the minimal concentration of 0,125 mol/l against Plasmodium bergei inoculated t...

  11. Synthesis, molecular docking studies of coumarinyl-pyrazolinyl substituted thiazoles as non-competitive inhibitors of mushroom tyrosinase.

    Science.gov (United States)

    Saeed, Aamer; Mahesar, Parvez Ali; Channar, Pervaiz Ali; Abbas, Qamar; Larik, Fayaz Ali; Hassan, Mubashir; Raza, Hussain; Seo, Sung-Yum

    2017-10-01

    A series of coumarinyl-pyrazolinyl substituted thiazoles derivatives were synthesized and their inhibitory effects on the DPPH and mushroom tyrosinase were evaluated. The results showed that all of the synthesized compounds exhibited significant mushroom tyrosinase inhibitory activities. In particular, 3-(5-(4-(benzyloxy)-3-methoxyphenyl)-1-(4-(4-bromophenyl)thiazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)-2H-chromen-2-one (7j) exhibited the most potent tyrosinase inhibitory activity with IC 50 value 0.00458±0.00022μM compared with the IC 50 value of kojic acid is 16.84±0.052μM. The inhibition mechanism analyzed by Lineweaver-Burk plots revealed that the type of inhibition of compound 7j on tyrosinase was noncompetitive. The docking study against tyrosinase enzyme was also performed to determine the binding affinity of the compounds. The compound 7a showed the highest binding affinity (-10.20kcal/mol) with active binding site of tyrosinase. The initial structure activity relationships (SARs) analysis suggested that further development of such compounds might be of interest. The statistics of our results endorses that compound 7j may serve asa structural template for the design and development of novel tyrosinase inhibitors. Copyright © 2017 Elsevier Inc. All rights reserved.

  12. 2-Ureido-1,3-thiazol-3-ium dihydrogen phosphate

    Directory of Open Access Journals (Sweden)

    Kateryna Gubina

    2011-07-01

    Full Text Available The title compound, C4H6N3OS+·H2PO4−, (I, was obtained as a result of hydrolysis of [(1,3-thiazol-2-ylaminocarbonyl]phosphoramidic acid, (II, in water. X-ray analysis has shown that the N—P bond in (II breaks, leading to the formation of the substituted carbamide (I. This compound exists as an internal salt. The unit cell consists of a urea cation and an anion of H2PO4−. Protonation of the N atom of the heterocyclic ring was confirmed by the location of the H atom in a difference Fourier map. The molecules of substituted urea are connected by O...O hydrogen bonds into unlimited planes. In turn, those planes are connected to each other via N—H...O hydrogen bonds with molecules of phosphoric acid, forming a three-dimensional polymer.

  13. Synthesis and Antimicrobial Evaluation of Certain Novel Thiazoles

    Directory of Open Access Journals (Sweden)

    Lakshmana Rao Krishna Rao Ravindranath

    2013-02-01

    Full Text Available Purpose: This article makes an attempt to synthesize certain compounds containing thiazole and imidazole moieties and screen for the antimicrobial properties. Methods: The novel compounds synthesized were characterized by elemental analysis, IR and 1HNMR spectral data. The antimicrobial activity of novel compounds was evaluated by cup plate method. Results: The compound p-t showed more antibacterial activity than that of the standard. p-hp and p-as showed considerable antibacterial activity. p-t demonstrated higher antifungal activity than that of the standard while p-hp and p-as showed considerable antifungal activity. Conclusion: The antimicrobial activity studies were conducted on certain selected bacteria and fungi. In each case antimicrobial activity of the compounds was compared with that of standards. p-t, p-hp, p-np, p-cp, p-ts and p-as showed considerable antimicrobial activity.

  14. Visual sensing of fluoride ions by dipyrrolyl derivatives bearing ...

    Indian Academy of Sciences (India)

    Unknown

    17. *For correspondence. Visual sensing of fluoride ions by dipyrrolyl derivatives bearing electron-withdrawing groups. TAMAL GHOSH and BHASKAR G MAIYA*. School of Chemistry, University of Hyderabad, Hyderabad 500 046, India e-mail: bgmsc@uohyd.ernet.in. MS received 6 October 2003; revised 17 October 2003.

  15. Synthesis, characterization, and protein labeling of difunctional magnetic nanoparticles modified with thiazole orange dye

    Science.gov (United States)

    Fei, Xuening; Zhu, Huifang; Zhou, Jianguo; Yu, Lu

    2014-03-01

    A dual functional nanoparticle was designed and synthesized by encapsulating magnetic core inside silica particles and subsequently a thiazole orange (TO) dye derivative was modified on the surface of the nanoparticles. The obtained particles were characterized by Fourier transform infrared spectroscope, Uv-Vis spectrophotometer, fluorescence spectrophotometer, transmission electron microscope, dynamic light scattering, etc. The size of preliminary magnetic particles is ca. 7 nm, but after coating a silica layer and dye, the size of particles is increased to ca. 60 nm. The hydrodynamic diameter, water dispersibility, and zeta potential were also determined. The hydrodynamic diameter of particles with silica and dye is 65.2 and 70.5 nm, respectively, with positive zeta potential (25.1, 38.5 mV). Furthermore magnetic properties of the particles were measured and the experimental results suggested that it could meet the requirement of application as magnetic resonance imaging agent. Finally to verify the availability of the particles as fluorescent labeling, protein labeling experiment was performed using bovine serum albumin (BSA) protein and the results showed that the dual functional particle has higher affinity with BSA than TO molecule itself.

  16. Highly Enantioselective Construction of Tertiary Thioethers and Alcohols via Phosphine-Catalyzed Asymmetric γ-Addition reactions of 5H-Thiazol-4-ones and 5H-Oxazol-4-ones: Scope and Mechanistic Understandings

    KAUST Repository

    Wang, Tianli

    2015-06-02

    Phosphine-catalyzed highly enantioselective γ-additions of 5H-thiazol-4-ones and 5H-oxazol-4-ones to allenoates have been developed for the first time. With the employment of amino-acid derived bifunctional phosphines, a wide range of substituted 5H-thiazol-4-one and 5H-oxazol-4-one derivatives bearing heteroarom (S or O)-containing tertiary chiral centers were constructed in high yields and excellent enantioselectivities. The reported method provides a facile access to enantioenriched tertiary thioether/alcohols. The mechanism of γ-addition reaction was investigated by performing DFT calculations, and the hydrogen bonding interactions between the Brønsted acid moiety of the phosphine catalysts and the “C=O” unit of donor molecules were shown to be crucial in asymmetric induction.

  17. A Novel and Expedient Approach to New Thiazoles, Thiazolo[3,2-a]pyridines, Dihydrothiophenes, and Hydrazones Incorporating Thieno[2,3-b]thiophene Moiety

    Directory of Open Access Journals (Sweden)

    Taleb T. Al-Nahary

    2012-04-01

    Full Text Available This paper reports details about the synthesis of a series of novel functionalized symmetrical bis-heterocyclic compounds containing a thieno[2,3-b]thiophene motif. Bis-thiazole derivatives 2, 3a-c and thiazolo[3,2-a]pyridine derivatives 4a-c are achieved. The hitherto unknown dihydrothiophene derivatives 6a-d via bis-pyridimium salt 5 are obtained. Additionally, the novel hydrazonothieno[2,3-b]thiophene derivatives 10a-c are obtained via bis-tosylacetylthieno[2,3-b]thiophene derivative 9. All compounds are characterized by 1H-, 13C-NMR, GCMS, IR, and UV-vis spectrometry. These compounds represent a new class of sulfur and nitrogen containing heterocycles that should also be of interest as new materials.

  18. Synthesis of some new derivatives of thiazolopyrimidines and ...

    Indian Academy of Sciences (India)

    of thiazole-fused pyrimidines were synthesized and hydrolysis of one of its arylidene derivative studied. ... derivatives exhibit promising anti-microbial activities. We have presented here the crystal structure analysis of the two derivatives. The structure analysis was under- ...... New Delhi, India for the financial assistance.

  19. Antifungal activity of naphthothiazoles derived from Lawsone ...

    African Journals Online (AJOL)

    A series of Naphtho [2,3-d] thiazole-4, 9-diones was prepared by the condensation of bromolawsone with thiosemicarbazones derived from the aldehydes and ketones in dry dimethyl formamide (DMF). The products are also obtained by the cyclization of the intermediate 2-chlorobenzaldehyde thiosemicarbazone of 1 ...

  20. Concerted intercalation and minor groove recognition of DNA by a homodimeric thiazole orange dye

    DEFF Research Database (Denmark)

    Bunkenborg, Jakob; Gadjev, N I; Deligeorgiev, T

    2000-01-01

    The thiazole orange dye TOTO binds to double-stranded DNA (dsDNA) by a sequence selective bis-intercalation. Each chromophore is sandwiched between two base pairs in a (5'-CpT-3'):(5'-ApG-3') site, and the linker spans two base pairs in the minor groove. We have used one- and two-dimensional NMR...

  1. Simultaneous assembly of the β-lactam and thiazole moiety by a new multicomponent reaction

    NARCIS (Netherlands)

    Kolb, Jürgen; Beck, Barbara; Dömling, Alexander

    2002-01-01

    A novel multicomponent reaction of β-aminothiocarboxylic acids, aldehydes, and 3-dimethylamino-2-isocyanoacylate is described. During the course of this reaction two heterocyclic moieties, a thiazole and a β-lactam ring, are formed simultaneously and under mild conditions. The increase in molecular

  2. Facile synthesis and biological assays of novel 2,4-disubstituted hydrazinyl-thiazoles analogs.

    Science.gov (United States)

    Ghanbari Pirbasti, Fateme; Mahmoodi, Nosrat O

    2016-05-01

    A convenient, one-pot multi-component synthesis of new 2,4-disubstituted hydrazinyl-thiazoles was accomplished using different aldehydes/ketones, thiosemicarbazide, and 4-methoxy phenacyl bromide in the presence of a catalytic amount of AcOH in EtOH. Products were obtained in reasonable yields and high purity. The in vitro antioxidant activity of hydrazinyl-thiazoles was evaluated by DPPH radical scavenging activity in comparison to ascorbic acid. Synthesized thiazoles 14c and 14g possessed the lowest IC50 values. Also, hydrazinyl-thiazoles were screened for their in vitro antibacterial activity against six strains of bacteria including S. aureus, M. luteus, E. coli, Ps. aeruginosa, B. subtilis, and A. hydrophila where some products showed good antibacterial activity. Moreover, compound 14a showed anticancer activity against melanoma cancerous cell lines A375 with LC50=0.55 mg/ml, slightly selective versus normal cell lines (Hu-2) with LC50=1.19 mg/ml..

  3. Synthesis and Antimicrobial Activity of New Thiazole-2(3H)-thiones ...

    African Journals Online (AJOL)

    "-Haloketones are frequently used in the synthesis of thiazole, oxazole and thiazolidine-2-thiones or 1 ... schistosomicides.16. In the present paper, we report the synthesis, characterization and antibacterial activity of .... resistant to the antibiotic drugs penicillin G, ampicillin, chlor- amphenicol and amikacin. These results ...

  4. Total synthesis, structure, and oral absorption of a thiazole cyclic peptide, sanguinamide A

    DEFF Research Database (Denmark)

    Nielsen, Daniel S; Hoang, Huy N; Lohman, Rink-Jan

    2012-01-01

    The first total synthesis and three-dimensional solution structure are reported for sanguinamide A, a thiazole-containing cyclic peptide from the sea slug H. sanguineus. Solution phase fragment synthesis, solid phase fragment assembly, and solution macrocyclization were combined to give (1) in 10...

  5. N-(2,4-Dichlorophenyl-1,3-thiazol-2-amine

    Directory of Open Access Journals (Sweden)

    Ayesha Babar

    2012-09-01

    Full Text Available In the title molecule, C9H6Cl2N2S, the mean planes of the benzene and thiazole rings make a dihedral angle of 54.18 (8°. In the crystal, molecules are joined into dimers with an R22(8 ring motif by pairs of N—H...N hydrogen bonds. These dimers are linked by C—H...Cl interactions into layers parallel to (011. The thiazole rings form columns along the c-axis direction, with a centroid–centroid separation of 3.8581 (9 Å, indicating π–π interactions. An intramolecular C—H...S contact also occurs.

  6. 2,4-Dichloro-N-(1,3-thiazol-2-ylbenzamide

    Directory of Open Access Journals (Sweden)

    Sohail Saeed

    2010-12-01

    Full Text Available In the molecular structure of the title compound, C10H6Cl2N2OS, the dihedral angle between the benzene plane and the plane defined by the amide functionality is 8.6 (1°, while the thiazole ring plane is twisted with respect to the amide plane by 68.71 (5°. In the crystal, pairs of intermolecular N—H...N hydrogen-bond interactions connect the molecules into inversion dimers. π–π interactions are also observed between neighbouring thiazole and phenyl rings [centroid–centroid distance = 3.5905 (13 Å] and a weak C—H...π interaction also occurs.

  7. Evaluation of the Anti-Schistosoma mansoni Activity of Thiosemicarbazones and Thiazoles

    Science.gov (United States)

    de Oliveira, Sheilla Andrade; de Oliveira Filho, Gevânio Bezerra; Moreira, Diogo Rodrigo Magalhaes; Gomes, Paulo André Teixeira; da Silva, Anekécia Lauro; de Barros, Andréia Ferreira; da Silva, Aline Caroline; dos Santos, Thiago André Ramos; Pereira, Valéria Rêgo Alves; Gonçalves, Gabriel Gazzoni Araújo; Brayner, Fábio André; Alves, Luiz Carlos; Wanderley, Almir Gonçalves; Leite, Ana Cristina Lima

    2014-01-01

    Schistosomiasis is a chronic and debilitating disease caused by a trematode of the genus Schistosoma and affects over 207 million people. Chemotherapy is the only immediate recourse for minimizing the prevalence of this disease and involves predominately the administration of a single drug, praziquantel (PZQ). Although PZQ has proven efficacy, there is a recognized need to develop new drugs as schistosomicides since studies have shown that repeated use of this drug in areas of endemicity may cause a temporary reduction in susceptibility in isolates of Schistosoma mansoni. Hydrazones, thiosemicarbazones, phthalimides, and thiazoles are thus regarded as privileged structures used for a broad spectrum of activities and are potential candidates for sources of new drug prototypes. The present study determined the in vitro schistosomicidal activity of 10 molecules containing these structures. During the assays, parameters such motility and mortality, oviposition, morphological changes in the tegument, cytotoxicity, and immunomodulatory activity caused by these compounds were evaluated. The results showed that compounds formed of thiazole and phthalimide led to higher mortality of worms, with a significant decline in motility, inhibition of pairing and oviposition, and a mortality rate of 100% starting from 144 h of exposure. These compounds also stimulated the production of nitric oxide and tumor necrosis factor alpha (TNF-α), thereby demonstrating the presence of immunomodulatory activity. The phthalyl thiazole LpQM-45 caused significant ultrastructural alterations, with destruction of the tegument in both male and female worms. According to the present study, phthalyl thiazole compounds possess antischistosomal activities and should form the basis for future experimental and clinical trials. PMID:24165185

  8. Synthesis and activity of ruthenium olefin metathesis catalysts coordinated with thiazol-2-ylidene ligands.

    Science.gov (United States)

    Vougioukalakis, Georgios C; Grubbs, Robert H

    2008-02-20

    A new family of ruthenium-based olefin metathesis catalysts bearing a series of thiazole-2-ylidene ligands has been prepared. These complexes are readily accessible in one step from commercially available (PCy3)2Cl2Ru=CHPh or (PCy3)Cl2Ru=CH(o-iPrO-Ph) and have been fully characterized. The X-ray crystal structures of four of these complexes are disclosed. In the solid state, the aryl substituents of the thiazole-2-ylidene ligands are located above the empty coordination site of the ruthenium center. Despite the decreased steric bulk of their ligands, all of the complexes reported herein efficiently promote benchmark olefin metathesis reactions such as the ring-closing of diethyldiallyl and diethylallylmethallyl malonate and the ring-opening metathesis polymerization of 1,5-cyclooctadiene and norbornene, as well as the cross metathesis of allyl benzene with cis-1,4-diacetoxy-2-butene and the macrocyclic ring-closing of a 14-membered lactone. The phosphine-free catalysts of this family are more stable than their phosphine-containing counterparts, exhibiting pseudo-first-order kinetics in the ring-closing of diethyldiallyl malonate. Upon removing the steric bulk from the ortho positions of the N-aryl group of the thiazole-2-ylidene ligands, the phosphine-free catalysts lose stability, but when the substituents become too bulky the resulting catalysts show prolonged induction periods. Among five thiazole-2-ylidene ligands examined, 3-(2,4,6-trimethylphenyl)- and 3-(2,6-diethylphenyl)-4,5-dimethylthiazol-2-ylidene afforded the most efficient and stable catalysts. In the cross metathesis reaction of allyl benzene with cis-1,4-diacetoxy-2-butene increasing the steric bulk at the ortho positions of the N-aryl substituents results in catalysts that are more Z-selective.

  9. Novel Bioactive Paulomycin Derivatives Produced by Streptomyces albus J1074

    Directory of Open Access Journals (Sweden)

    Jorge Fernández-De la Hoz

    2017-10-01

    Full Text Available Four novel paulomycin derivatives have been isolated from S. albus J1074 grown in MFE culture medium. These compounds are structural analogs of antibiotics 273a2α and 273a2β containing a thiazole moiety, probably originated through an intramolecular Michael addition. The novel, thiazole, moiety-containing paulomycins show a lower antibiotic activity than paulomycins A and B against Gram-positive bacteria. However, two of them show an improved activity against Gram-negative bacteria. In addition, the four novel compounds are more stable in culture than paulomycins A and B. Thus, the presence of an N-acetyl-l-cysteine moiety linked to the carbon atom of the paulic acid isothiocyanate moiety, via a thioester bond, and the subsequent intramolecular cyclization of the paulic acid to generate a thiazole heterocycle confer to paulomycins a higher structural stability that otherwise will conduce to paulomycin degradation and into inactive paulomenols.

  10. A Novel Class of Selective Acetylcholinesterase Inhibitors: Synthesis and Evaluation of (E-2-(Benzo[d]thiazol-2-yl-3-heteroarylacrylonitriles

    Directory of Open Access Journals (Sweden)

    Jorge Trilleras

    2012-10-01

    Full Text Available (E-2-(benzo[d]thiazol-2-yl-3-heteroarylacrylonitriles are described as a new class of selective inhibitors of acetylcholinesterase (AChE. The most potent compound in the series exhibited good AChE inhibitory activity (IC50 = 64 µM. Compound 7f was found to be more selective than galanthamine in inhibiting AChE and it showed a moderate selectivity index. Kinetic studies on AChE indicated that a competitive type of inhibition pattern exist for these acrylonitrile derivates. Molecular docking models of the ligand-AChE complexes suggest that compound 7g is located on the periphery of the AChE active site.

  11. Structural design, synthesis and pharmacological evaluation of thiazoles against Trypanosoma cruzi.

    Science.gov (United States)

    de Oliveira Filho, Gevanio Bezerra; Cardoso, Marcos Veríssimo de Oliveira; Espíndola, José Wanderlan Pontes; Oliveira E Silva, Dayane Albuquerque; Ferreira, Rafaela Salgado; Coelho, Pollyanne Lacerda; Anjos, Pâmela Silva Dos; Santos, Emanuelle de Souza; Meira, Cássio Santana; Moreira, Diogo Rodrigo Magalhaes; Soares, Milena Botelho Pereira; Leite, Ana Cristina Lima

    2017-12-01

    Chagas disease is one of the most significant health problems in the American continent. benznidazole (BDZ) and nifurtimox (NFX) are the only drugs approved for treatment and exhibit strong side effects and ineffectiveness in the chronic stage, besides different susceptibility among T. cruzi DTUs (Discrete Typing Units). Therefore, new drugs to treat this disease are necessary. Thiazole compounds have been described as potent trypanocidal agents. Here we report the structural planning, synthesis and anti-T. cruzi evaluation of a new series of 1,3-thiazoles (7-28), which were designed by placing this heterocycle instead of thiazolidin-4-one ring. The synthesis was conducted in an ultrasonic bath with 2-propanol as solvent at room temperature. By varying substituents attached to the phenyl and thiazole rings, substituents were observed to retain, enhance or greatly increase their anti-T. cruzi activity. In some cases, methyl at position 5 of the thiazole (compounds 9, 12 and 23) increased trypanocidal property. The exchange of phenyl for pyridinyl heterocycle resulted in increased activity, giving rise to the most potent compound against the trypomasigote form (14, IC 50trypo  = 0.37 μM). Importantly, these new thiazoles were toxic for trypomastigotes without affecting macrophages and cardiomyoblast viability. The compounds were also evaluated against cruzain, and five of the most active compounds against trypomastigotes (7, 9, 12, 16 and 23) inhibited more than 70% of enzymatic activity at 10 μM, among which compound 7 had an IC 50 in the submicromolar range, suggesting a possible mechanism of action. In addition, examination of T. cruzi cell death showed that compound 14 induces apoptosis. We also examined the activity against intracellular parasites, revealing that compound 14 inhibited T. cruzi infection with potency similar to benznidazole. The antiparasitic effect of 14 and benznidazole in combination was also investigated against trypomastigotes and

  12. Synthesis and biological properties of some 3-[(N-substituted-amino)pyridinium-4-thiomethyl]-7-[2-(2-amino-thiazol- 4-yl)-2-(Z)-(methoxyimino)acetamido]ceph-3-em-4-carboxylates.

    Science.gov (United States)

    Branch, C L; Adams, R G; Brain, E G; Guest, A W; Harrington, F P; Knott, S J; Pearson, M J; Zomaya, I I

    1993-08-01

    The synthesis and antibacterial activity of a series of beta-lactamase stable, broad spectrum 7-[2-(2-amino-thiazol-4-yl)-2-(Z)-(methoxyimino)acetamido]-cephalo sporins, characterised by a C-3-[N-(substituted-amino)pyridinium-4-thiomethyl] group, is described. Gram-positive and Gram-negative bacteria including extended spectrum beta-lactamase-producing strains were most susceptible to the N-amino- and N-methylamino derivatives (3a) and (3b); with the exception of Pseudomonas aeruginosa, (3b) was more active in vitro and in vivo than cefpirome or ceftazidime.

  13. Phthalimido-thiazoles as building blocks and their effects on the growth and morphology of Trypanosoma cruzi.

    Science.gov (United States)

    Gomes, Paulo André Teixeira de Moraes; Oliveira, Arsênio Rodrigues; Cardoso, Marcos Veríssimo de Oliveira; Santiago, Edna de Farias; Barbosa, Miria de Oliveira; de Siqueira, Lucianna Rabelo Pessoa; Moreira, Diogo Rodrigo Magalhães; Bastos, Tanira Matutino; Brayner, Fábio André; Soares, Milena Botelho Pereira; Mendes, Andresa Pereira de Oliveira; de Castro, Maria Carolina Accioly Brelaz; Pereira, Valéria Rego Alves; Leite, Ana Cristina Lima

    2016-03-23

    Chagas disease is a parasitic infection caused by protozoan Trypanosoma cruzi that affects approximately 6-7 million people worldwide. Benznidazole is the only drug approved for treatment during the acute and asymptomatic chronic phases; however, its efficacy during the symptomatic chronic phase is controversial. The present work reports the synthesis and anti-T. cruzi activities of a novel series of phthalimido-thiazoles. Some of these compounds showed potent inhibition of the trypomastigote form of the parasite at low cytotoxicity concentrations in spleen cells, and the resulting structure-activity relationships are discussed. We also showed that phthalimido-thiazoles induced ultrastructural alterations on morphology, flagellum shortening, chromatin condensation, mitochondria swelling, reservosomes alterations and endoplasmic reticulum dilation. Together, these data revealed, for the first time, a novel series of phthalimido-thiazoles-structure-based compounds with potential effects against T. cruzi and lead-like characteristics against Chagas disease. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  14. {4-Phenyl-1-[1-(1,3-thiazol-2-ylethylidene]thiosemicarbazidato}{4-phenyl-1-[1-(1,3-thiazol-2-ylethylidene]thiosemicarbazide}nickel(II chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Ramaiyer Venkatraman

    2010-05-01

    Full Text Available In the title compound, [Ni(C12H11N4S2(C12H12N4S2]Cl·H2O, the NiII ion is chelated by two 2-acetylthiazole-3-phenylthiosemicarbazone ligands, forming a distorted octahedral complex. The metal ion is coordinated via the thiazole nitrogen, imine nitrogen and thione sulfur atoms from each thiosemicarbazone ligand, and two coordinating units lie almost perpendicular to each other give dihedral angle = 81.89 (1°]. One thiosemicarbazone unit is found to bind a chloride anion through two hydrogen bonds, while the other is linked with the disordered crystal water molecule. Two molecules are connected to each other through an intermolecular N—H...S interaction, forming a centrosymmetric dimer. Dimers are linked into sheets by π–π stacking of two phenyl rings [shortest C...C distance = 4.041 (3 Å].

  15. New diarylmethanofullerene derivatives and their properties for organic thin-film solar cells

    Directory of Open Access Journals (Sweden)

    Daisuke Sukeguchi

    2009-02-01

    Full Text Available A number of diarylmethanofullerene derivatives were synthesized. The cyclopropane ring of the derivatives has two aryl groups substituted with electron-withdrawing and -donating groups, the latter with long alkyl chains to improve solubility in organic solvents, an important property in processing cells. First reduction potentials of most derivatives were less negative than that of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM, which is possibly ascribed to their electron-withdrawing nature. Organic thin-film photovoltaic cells fabricated with poly(3-hexylthiophene (P3HT as the electron-donor and diarylmethanofullerene derivatives as the electron-acceptor material were examined. The {(methoxycarbonylphenyl[bis(octyloxyphenyl]methano}fullerene showed power conversion efficiency as high as PCBM, but had higher solubility in a variety of organic solvents than PCBM. The Voc value was higher than that of PCBM, which is derived from the electron-donating (octyloxyphenyl group, possibly raising the LUMO level. Photovoltaic effects of the devices fabricated with the derivatives having some electron-withdrawing groups were also examined.

  16. Synthesis of 2-oxo-azetidine derivatives of 2-amino thiazole and their biological activity

    Directory of Open Access Journals (Sweden)

    Samadhiya Pushkal

    2012-01-01

    Full Text Available A new series of N-[2-(2-aminothiazolylethyl]-4-(substitutedphenyl- 3-chloro-2-oxo-1-iminoazetidine, compounds 4(a-m have been synthesized from 2-aminothiazole as a starting material. The structure of all the synthesized compounds were confirmed by chemical and spectral analyses such as IR, 1H NMR, 13C NMR and FAB-Mass. All the final synthesized compounds 4(a-m were screened for their antibacterial and antifungal activities against some selected bacteria and fungi and antitubercular activity screened against M. tuberculosis with their MIC value. Antiinflammatory activity screened against albino rats (either sex and gave acceptable results.

  17. A Thiazole Orange Derivative Targeting the Bacterial Protein FtsZ Shows Potent Antibacterial Activity

    Directory of Open Access Journals (Sweden)

    Ning Sun

    2017-05-01

    Full Text Available The prevalence of multidrug resistance among clinically significant bacteria calls for the urgent development of new antibiotics with novel mechanisms of action. In this study, a new small molecule exhibiting excellent inhibition of bacterial cell division with potent antibacterial activity was discovered through cell-based screening. The compound exhibits a broad spectrum of bactericidal activity, including the methicillin-resistant Staphylococcus aureus, vancomycin-resistant Enterococcus and NDM-1 Escherichia coli. The in vitro and in vivo results suggested that this compound disrupts the dynamic assembly of FtsZ protein and Z-ring formation through stimulating FtsZ polymerization. Moreover, this compound exhibits no activity on mammalian tubulin polymerization and shows low cytotoxicity on mammalian cells. Taken together, these findings could provide a new chemotype for development of antibacterials with FtsZ as the target.

  18. Novel One-Pot Synthetic Method for Propargyl Alcohol Derivatives from Allyl Alcohol Derivatives

    OpenAIRE

    Kutsumura, Noriki; Inagaki, Mai; Kiriseko, Akito; Saito, Takao

    2015-01-01

    An efficient one-pot procedure for the synthesis of propargyl alcohol derivatives from allyl alcohol derivatives has been developed. The key to this transformation from a C–C double bond to a C–C triple bond is that hydrogen bromide elimination from 1,2-dibromoalkanes that contain a neighboring oxygen functional group is promoted by the inductive electron-withdrawing effect of the oxygen functional group. In the one-pot reaction, tetrabutylammonium hydroxide was the best base, and the additio...

  19. A small azide-modified thiazole-based reporter molecule for fluorescence and mass spectrometric detection.

    Science.gov (United States)

    Wolfram, Stefanie; Würfel, Hendryk; Habenicht, Stefanie H; Lembke, Christine; Richter, Phillipp; Birckner, Eckhard; Beckert, Rainer; Pohnert, Georg

    2014-01-01

    Molecular probes are widely used tools in chemical biology that allow tracing of bioactive metabolites and selective labeling of proteins and other biomacromolecules. A common structural motif for such probes consists of a reporter that can be attached by copper(I)-catalyzed 1,2,3-triazole formation between terminal alkynes and azides to a reactive headgroup. Here we introduce the synthesis and application of the new thiazole-based, azide-tagged reporter 4-(3-azidopropoxy)-5-(4-bromophenyl)-2-(pyridin-2-yl)thiazole for fluorescence, UV and mass spectrometry (MS) detection. This small fluorescent reporter bears a bromine functionalization facilitating the automated data mining of electrospray ionization MS runs by monitoring for its characteristic isotope signature. We demonstrate the universal utility of the reporter for the detection of an alkyne-modified small molecule by LC-MS and for the visualization of a model protein by in-gel fluorescence. The novel probe advantageously compares with commercially available azide-modified fluorophores and a brominated one. The ease of synthesis, small size, stability, and the universal detection possibilities make it an ideal reporter for activity-based protein profiling and functional metabolic profiling.

  20. Synthesis and biological evaluation of novel apio nucleosides with thiazole-4-carboxamide and 1,2,4-triazole-3-carboxamide.

    Science.gov (United States)

    Kim, Myong Jung; Jeong, Lak Shin; Kim, Joong Hyup; Shin, Ji Hye; Chung, Soon Yong; Lee, Sang Kook; Chun, Moon Woo

    2004-01-01

    In view of biological activities of azole nucleosides and apio-dideoxynucleoside, novel apio nucleoside analogues (1 and 2) with thiazole and triazole base moiety were synthesized using 2,3-O-isopropylidene-apio-beta-D-furanose (3), which was prepared from D-mannose.

  1. Solution-phase Synthesis of a Combinatorial Library of 3-[4-(Coumarin-3-yl)-1,3-thiazol-2-ylcarbamoyl]propanoic acid Amides

    OpenAIRE

    Zhuravel, I.; Kovalenko, S.; Vlasov, S.; Chernykh, V.

    2005-01-01

    The parallel solution-phase synthesis of a new combinatorial library of 3-[4-(R1-coumarin-3-yl)-1,3-thiazol-2-ylcarbamoyl]propanoic acid amides 9 has been developed. The synthesis involves two steps: 1) the synthesis of core building blocks – 3- [4-(coumarin-3-yl)-1,3-thiazol-2-ylcarbamoyl]propanoic acids, 6 – by the reaction of 3-(É-bromacetyl)coumarins 1 with 3-amino(thioxo)methylcarbamoylpropanoic acid (5); 2) the synthesis of the corresponding 3-[4-(coumarin-3-yl)-1,3-thiazol-...

  2. Synthesis of 1-(4-Trifluoromethoxyphenyl-2,5-dimethyl-3-(2-R-thiazol-4-yl-1H-pyrroles via Chain Heterocyclization

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    Andrij O. Tolmachov

    2010-02-01

    Full Text Available The title compounds, (4-trifluoromethoxyphenyl-2,5-dimethyl-3-(2-R-thiazol-4-yl-1H-pyrroles, were prepared in four steps starting from commercially available 4-trifluoromethoxyaniline. The pyrrole (second ring was added in one step using the Paal-Knorr method. The thiazole (third ring was added in three steps using chloroacylation with chloroacetonitrile followed by heterocyclization with thioamides/thioureas.

  3. New benzothiazole/thiazole-containing hydroxamic acids as potent histone deacetylase inhibitors and antitumor agents

    DEFF Research Database (Denmark)

    Thanh Tung, Truong; Oanh, Dao Thi Kim; Dung, Phan Thi Phuong

    2013-01-01

    Results from clinical studies have demonstrated that inhibitors of histone deacetylase (HDAC) enzymes possess promise for the treatment of several types of cancer. Zolinza(®) (widely known as SAHA) has been approved by the FDA for the treatment of T-cell lymphoma. As a continuity of our ongoing...... effects. Docking revealed that both two compounds 3a, 3b showed higher affinities towards HDAC(8) compared to SAHA. In vitro, compound 3a exhibited cytotoxicity equipotent to SAHA against five human cancer cell lines. In term of in vivo activity, compound 3a demonstrated equivalent efficacy to SAHA...... research to find novel small molecules to target these important enzymes, we synthesized a series of benzothiazole-containing analogues of SAHA and found several compounds with very potent anticancer cytotoxicity. In this study, three more compounds of this type, including N(1)-(6-chlorobenzo[d]thiazol-2...

  4. Chemopreventive and antioxidant activity of 6-substituted imidazo[2,1-b]thiazoles.

    Science.gov (United States)

    Andreani, Aldo; Leoni, Alberto; Locatelli, Alessandra; Morigi, Rita; Rambaldi, Mirella; Cervellati, Rinaldo; Greco, Emanuela; Kondratyuk, Tamara P; Park, Eun-Jung; Huang, Ke; van Breemen, Richard B; Pezzuto, John M

    2013-10-01

    The synthesis of new imidazo[2,1-b]thiazoles bearing phenolic groups is reported. These compounds and some previously described analogs were evaluated as antioxidant agents with three chemical model systems, and cancer chemopreventive potential was examined by inhibition of NO production, TNF-α activated NFκB activity, and aromatase activity, as well as induction of QR1 and RXRE binding. Two of the test compounds, 9 and 12, displayed promising activity by inhibiting iNOS, NFκB and aromatase in dose-dependent manner, with IC50 values in low micromolar range. The same compounds activated QR1 in a bifunctional manner. When incubated with human liver microsomes, the active compounds were further hydroxylated on the parent ring system, suggesting the next logical step in the development of these promising leads will entail synthetic production of metabolites followed by additional assessment of biological activity. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

  5. Highly selective potentiometric and colorimetric determinations of cobalt (II) ion using thiazole based ligands.

    Science.gov (United States)

    Singhal, Divya; Singh, Ashok Kumar; Upadhyay, Anjali

    2014-12-01

    New PVC-membrane electrodes were prepared by using 2-((thiazol-2-ylimino)methyl)phenol (L1) and 2-((thiazol-2-ylamino)methyl)phenol (L2) and explored as Co(II) selective electrodes. The effect of various plasticizers and anion excluder was studied in detail and improved performance was observed. It was found that the electrode based on L1 shows better response characteristics in comparison to L2. Optimum performance was observed for the membrane electrode having a composition of L1:NaTPB:DBP:PVC≡2:8:78:62 (w/w, mg). The performance of PME based on L1 was compared with that of CGE. The electrodes exhibit Nernstian slope for Co(II) ions with a limit of detection of 6.91×10(-7) mol L(-1) for PME and 7.94×10(-8) mol L(-1) for CGE. The response time for PME and CGE was found to be 15s and 12 s respectively. The potentiometric responses are independent in the pH range 3.0-9.0 for CGE. The CGE could be used for a period of 90 days. The CGE was used as an indicator electrode in potentiometric titration of EDTA with Co(2+) ion. Further the selectivity of the L1 and L2 was also confirmed by the UV-vis and colorimetric studies and found that L1 is more selective for Co(II) ion. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. Crystal structure of 3-methyl-2,6-bis(4-methyl-1,3-thiazol-5-ylpiperidin-4-one

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    A. Manimaran

    2014-09-01

    Full Text Available In the title compound, C14H17N3OS2, the central piperidinone ring adopts a chair conformation and the thiazole rings are inclined to its mean plane by 80.16 (12 and 67.15 (12°. The O atom and methyl group C atom deviate significantly from the mean plane of the central piperidinone ring, by 0.8138 (2 and 0.3175 (2 Å, respectively. The dihedral angle between the thiazole rings is 51.88 (13°. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming zigzag C(10 chains running parallel to [001].

  7. Solid-phase synthesis of peptide thioureas and thiazole-containing macrocycles through ru-catalyzed ring-closing metathesis

    DEFF Research Database (Denmark)

    Cohrt, A. Emil; Nielsen, Thomas E.

    2014-01-01

    between two alkene moieties, said thiazole core was conveniently embedded in peptide macrocycles via Ru-catalyzed ring-closing metathesis reactions. Various 15-17 membered macrocycles were easily accessible in all diastereomeric forms using this methodology. The developed "build/couple/pair" strategy......N-Terminally modified α-thiourea peptides can selectively be synthesized on solid support under mild reaction conditions using N,N′-di-Boc-thiourea and Mukaiyama's reagent (2-chloro-1-methyl-pyridinium iodide). This N-terminal modification applies to the 20 proteinogenic amino acid residues...... on three commonly used resins for solid-phase synthesis. Complementary methods for the synthesis of α-guanidino peptides have also been developed. The thiourea products underwent quantitative reactions with α-halo ketones to form thiazoles in excellent purities and yields. When strategically installed...

  8. Highly chemo-, enantio-, and diastereoselective [4 + 2] cycloaddition of 5H-thiazol-4-ones with N-itaconimides

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    Shuai Qiu

    2016-11-01

    Full Text Available A dipeptide-based urea-amide tertiary amine (DP-UAA was shown to be an effective Brønsted base catalyst for the first asymmetric annulation reaction between 5H-thiazol-4-ones and N-itaconimides. High levels of enantioselectivity (up to 99% ee and diastereoselectivity (>19:1 dr were obtained for a series of spirocyclic 1,4-sulfur-bridged piperidinone-based succinimides.

  9. 3-{2-[2-(2-Fluorobenzylidenehydrazinyl]-1,3-thiazol-4-yl}-2H-chromen-2-one

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    Afsheen Arshad

    2010-06-01

    Full Text Available In the title compound, C19H12FN3O2S, the chromene ring system and the thiazole ring are approximately planar [maximum deviations of 0.023 (3 Å and 0.004 (2 Å, respectively]. The chromene ring system is inclined at angles of 4.78 (10 and 26.51 (10° with respect to the thiazole and benzene rings, respectively, while the thiazole ring makes a dihedral angle of 23.07 (12° with the benzene ring. The molecular structure is stabilized by an intramolecular C—H...O hydrogen bond, which generates an S(6 ring motif. The crystal packing is consolidated by intermolecular N—H...O hydrogen bonds, which link the molecules into chains parallel to [100], and by C—H...π and π–π [centroid–centroid distance = 3.4954 (15 Å] stacking interactions.

  10. Density function theory study on structures and electronic properties of 2Meq2AlOPh and its derivatives

    Science.gov (United States)

    Ji, Yanju; Liu, Xiaocun; Fu, Gang; Chen, Ying; Wang, Fengxiang; Zhao, Junqing

    2015-07-01

    Structures and electronic properties of 2Meq2AlOC6H4R (R=CN, Cl, H, OMe, NMe2) have been studied in the scheme of density function theory with the B3LYP and the 6-31G (d) basis set. The substitutions of the electron-withdrawing groups (CN, Cl) increase the band gap while the substitutions of the electron-donating groups (OMe, NMe2) decrease the gap. The substitutions of electron-withdrawing groups enhance the electron injection ability. In addition, the vertical ionization energies (IEV), the vertical electronic affinities (EAV) and reorganization energies of 2Meq2AlOPh and its derivatives are calculated in the work. All complexes are better electron transport materials.

  11. A Facile and Microwave-assisted Rapid Synthesis of 2-Arylamino-4-(3'-indolyl)- thiazoles as Apoptosis Inducing Cytotoxic Agents.

    Science.gov (United States)

    Tantak, Mukund P; Mukherjee, Dipanwita Das; Kumar, Anil; Chakrabarti, Gopal; Kumar, Dalip

    2017-01-01

    The clinical success of the chemotherapeutic drugs is restricted by the nonspecific toxicity-related adverse side effects. The diverse implication of indoles and thiazoles in medicinal chemistry prompted us to develop a new series of novel 2-aryl-amino-4-(3'-indolyl)thiazoles as more effective and less toxic anti-cancer compounds. One-pot microwave-assisted rapid and high yielding synthesis of 2-arylamino-4-(3'- indolyl)thiazoles involved the reaction of easily available α-tosyloxy-ketones with N-arylthioureas in polyethylene glycol-400 (PEG-400). In vitro cytotoxicity study of 2-arylamino-4-(3'-indolyl)thiazoles against a panel of human cancer cell lines by MTT assay revealed IC50 values in the low micromolar range. Of the fifteen synthesized arylaminothiazoles, compounds 17b, 17d, 17g and 17il showed significant anti-proliferative activity against the selected cancer cell lines with IC50 synthesis for 2-arylamino-4-(3'-indolyl)thiazoles, and their in vitro cytotoxicity studies demonstrate that compound 17b exhibits significant anti-proliferative activity against MCF-7 (breast cancer) cells by activating ROS-mediated apoptosis through the mitochondrial apoptosis pathway. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  12. Concerted intercalation and minor groove recognition of DNA by a homodimeric thiazole orange dye.

    Science.gov (United States)

    Bunkenborg, J; Gadjev, N I; Deligeorgiev, T; Jacobsen, J P

    2000-01-01

    The thiazole orange dye TOTO binds to double-stranded DNA (dsDNA) by a sequence selective bis-intercalation. Each chromophore is sandwiched between two base pairs in a (5'-CpT-3'):(5'-ApG-3') site, and the linker spans two base pairs in the minor groove. We have used one- and two-dimensional NMR spectroscopy to examine the dsDNA binding of an analogue of TOTO in which the linker has been modified to contain a bipyridyl group (viologen) that has minor groove binding properties. We have investigated the binding of this analogue, called TOTOBIPY, to three different dsDNA sequences containing a 5'-CTAG-3', a 5'-CTTAG-3', and a 5'-CTATAG-3' sites, respectively, demonstrating that TOTOBIPY prefers to span three base pairs. The many intermolecular NOE connectivities between TOTOBIPY and the d(CGCTTAGCG):d(CGCTAAGCG) oligonucleotide in the complex shows that the bipyridyl-containing linker is positioned in the minor groove and spans three base pairs. Consequently, we have succeeded in designing and synthesizing a ligand that recognizes an extended recognition sequence of dsDNA as the result of a concerted intercalation and minor groove binding mode.

  13. A small azide-modified thiazole-based reporter molecule for fluorescence and mass spectrometric detection

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    Stefanie Wolfram

    2014-10-01

    Full Text Available Molecular probes are widely used tools in chemical biology that allow tracing of bioactive metabolites and selective labeling of proteins and other biomacromolecules. A common structural motif for such probes consists of a reporter that can be attached by copper(I-catalyzed 1,2,3-triazole formation between terminal alkynes and azides to a reactive headgroup. Here we introduce the synthesis and application of the new thiazole-based, azide-tagged reporter 4-(3-azidopropoxy-5-(4-bromophenyl-2-(pyridin-2-ylthiazole for fluorescence, UV and mass spectrometry (MS detection. This small fluorescent reporter bears a bromine functionalization facilitating the automated data mining of electrospray ionization MS runs by monitoring for its characteristic isotope signature. We demonstrate the universal utility of the reporter for the detection of an alkyne-modified small molecule by LC–MS and for the visualization of a model protein by in-gel fluorescence. The novel probe advantageously compares with commercially available azide-modified fluorophores and a brominated one. The ease of synthesis, small size, stability, and the universal detection possibilities make it an ideal reporter for activity-based protein profiling and functional metabolic profiling.

  14. Conductive and photoactive nature of conjugated polymer based on thiophene functionalized thiazole or benzothiadiazole

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    K. Mahesh

    2018-03-01

    Full Text Available New poly (thiophene vinyl thiazole (PTVT and poly (thiophene vinyl benzothiadiazole (PTVBT was synthesized by Wittig condensation route. The absorption maximum of PTVT and PTVBT appeared at 376 and 410 nm in a solution state, and it was red-shifted to 417 and 510 nm in a thin film state. The optical band gaps were 1.7 and 1.5 eV calculated from thin film absorption edges of the polymer. The photoluminescence spectra of PTVT and PTVBT have an emission peak at 457 nm with bluish green and 487 nm with greenish-yellow fluorescence in THF solution. Both polymers showed a short fluorescence decay time (τ1 of 2.31 and 0.73 ns respectively. Furthermore, the aggregation-caused quenching (ACQ phenomenon observed in both polymers in decreased fluorescence intensity with different water fractions. The lower electrochemical band gaps were achieved for both polymers (1.4, and 1.3 eV from cyclic voltammetry. Both polymers have a granular shaped morphology with good surface roughness was observed using AFM. High thermal stability was observed with 8% weight loss at 400 °C for PTVT and 6% weight loss at 460°C for PTVBT. The highest electrical conductivity was observed from electrochemical impedance measurement which was 7.68·10–6 Ω–1·cm–1 for PTVBT.

  15. N-(1,3-Thiazol-2-yl-N′-[(thiophen-2-ylcarbonyl]thiourea hemihydrate

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    Durga Prasad Singh

    2012-12-01

    Full Text Available The title compound, C9H7N3OS3·0.5H2O, crystallizes with two independent but similar molecules in the asymmetric unit, both of which are linked by a water molecule through O—H...N hydrogen bonds. In addition the water O atom is further linked by N—H...O hydrogen bonds to two additional main molecules, forming a tetrameric unit. These tetrameric units then form infinite ribbons parallel to the ac plane.The dihedral angle between the thiophenoyl and thiazolyl rings is 12.15 (10 and 21.69 (11° in molecules A and B, respectively. The central thiourea core makes dihedral angles of 5.77 (11 and 8.61 (9°, respectively, with the thiophenoyl and thiazolyl rings in molecule A and 8.41 (10 and 13.43 (12° in molecule B. Each molecule adopts a trans–cis geometry with respect to the position of thiophenoyl and thiazole groups relative to the S atom across the thiourea C—N bonds. This geometry is stabilized by intramolecular N—H...O hydrogen bonds.

  16. Synthesis of 1,2,3-Thiadiazole and Thiazole-Based Strobilurins as Potent Fungicide Candidates.

    Science.gov (United States)

    Chen, Lai; Zhu, Yu-Jie; Fan, Zhi-Jin; Guo, Xiao-Feng; Zhang, Zhi-Ming; Xu, Jing-Hua; Song, Ying-Qi; Yurievich, Morzherin Y; Belskaya, Nataliya P; Bakulev, Vasiliy A

    2017-02-01

    Strobilurin fungicides play a crucial role in protecting plants against different pathogens and securing food supplies. A series of 1,2,3-thiadiazole and thiazole-based strobilurins were rationally designed, synthesized, characterized, and tested against various fungi. Introduction of 1,2,3-thiadiazole greatly improved the fungicidal activity of the target molecules. Compounds 8a, 8c, 8d, and 10i exhibited a relatively broad spectrum of fungicidal activity. Compound 8a showed excellent activities against Gibberella zeae, Sclerotinia sclerotiorum, and Rhizoctonia cerealis with median effective concentrations (EC50) of 2.68, 0.44, and 0.01 μg/mL, respectively; it was much more active than positive controls enestroburin, kresoxim-methyl, and azoxystrobin with EC50 between 0.06 and 15.12 μg/mL. Comparable or better fungicidal efficacy of compound 8a compared with azoxystrobin and trifloxystrobin against Sphaerotheca fuliginea and Pseudoperonspera cubensis was validated in cucumber fields at the same application dosages. Therefore, compound 8a is a promising fungicidal candidate worthy of further development.

  17. Synthesis, anticancer activity and molecular docking study of Schiff base complexes containing thiazole moiety

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    Mokhles M. Abd-Elzaher

    2016-03-01

    Full Text Available A Schiff base ligand 1 was prepared from condensation of salicyaldehyde with 2-amino-4-phenyl-5-methyl thiazole. The ligand forms complexes with CoII, NiII, CuII, and ZnII in good yield. The synthesized compounds were characterized by elemental analysis, magnetic susceptibility, molar conductance, infrared spectra, 1H and 13C NMR, mass, electronic absorption and ESR spectroscopy. The anticancer activity of the synthesized compounds was studied against different human tumor cell lines: breast cancer MCF-7, liver cancer HepG2, lung carcinoma A549 and colorectal cancer HCT116 in comparison with the activity of doxorubicin as a reference drug. The study showed that ZnII complex showed potent inhibition against human TRK in the four cell lines (HepG2, MCF7, A549, HCT116 by the ratio 80, 70, 61 and 64% respectively as compared to the inhibition in the untreated cells. Moreover, the molecular docking into TRK (PDB: 1t46 was done for the optimization of the aforementioned compounds as potential TRK inhibitors.

  18. Solution-phase Synthesis of a Combinatorial Library of 3-[4-(Coumarin-3-yl-1,3-thiazol-2-ylcarbamoyl]propanoic acid Amides

    Directory of Open Access Journals (Sweden)

    V. Chernykh

    2005-02-01

    Full Text Available The parallel solution-phase synthesis of a new combinatorial library of 3-[4-(R1-coumarin-3-yl-1,3-thiazol-2-ylcarbamoyl]propanoic acid amides 9 has been developed. The synthesis involves two steps: 1 the synthesis of core building blocks – 3- [4-(coumarin-3-yl-1,3-thiazol-2-ylcarbamoyl]propanoic acids, 6 – by the reaction of 3-(ω-bromacetylcoumarins 1 with 3-amino(thioxomethylcarbamoylpropanoic acid (5; 2 the synthesis of the corresponding 3-[4-(coumarin-3-yl-1,3-thiazol-2-yl- carbamoyl]propanoic acids amides 9 using 1,1’-carbonyldimidazole as a coupling reagent. The advantages of the method compared to existing ones are discussed.

  19. Solution-phase synthesis of a combinatorial library of 3-[4-(coumarin-3-yl)-1,3-thiazol-2-ylcarbamoyl]propanoic acid amides.

    Science.gov (United States)

    Zhuravel, Irina O; Kovalenko, Sergiy M; Vlasov, Sergiy V; Chernykh, Valentin P

    2005-02-28

    The parallel solution-phase synthesis of a new combinatorial library of 3-[4-(R1-coumarin-3-yl)-1,3-thiazol-2-ylcarbamoyl]propanoic acid amides 9 has been developed. The synthesis involves two steps: 1) the synthesis of core building blocks - 3- [4-(coumarin-3-yl)-1,3-thiazol-2-ylcarbamoyl]propanoic acids, 6 - by the reaction of 3-(omega-bromacetyl)coumarins 1 with 3-amino(thioxo)methylcarbamoylpropanoic acid (5); 2) the synthesis of the corresponding 3-[4-(coumarin-3-yl)-1,3-thiazol-2-yl- carbamoyl]propanoic acids amides 9 using 1,1'-carbonyldimidazole as a coupling reagent. The advantages of the method compared to existing ones are discussed.

  20. Comparative Degradation of a Thiazole Pollutant by an Advanced Oxidation Process and an Enzymatic Approach

    Science.gov (United States)

    Al-Maqdi, Khadega A.; Hisaindee, Soleiman M.; Rauf, Muhammad A.

    2017-01-01

    Organic pollutants, especially those found in water bodies, pose a direct threat to various aquatic organisms as well as humans. A variety of different remediation approaches, including chemical and biological methods, have been developed for the degradation of various organic pollutants. However, comparative mechanistic studies of pollutant degradation by these different systems are almost non-existent. In this study, the degradation of a model thiazole pollutant, thioflavin T (ThT), was carried out in the presence of either an advanced oxidation process (ultraviolet (UV) + H2O2) or a chloroperoxidase enzyme system (CPO + H2O2). The degradation was followed both spectrophotometrically and using liquid chromatography-mass spectroscopy (LC-MS), and the products formed were identified using tandem liquid chromatography-mass spectrometry-mass spectrometry (LC-MS-MS). The results show that the two remediation approaches produced different sets of intermediates, with only one common species (a demethylated form of ThT). This suggests that different degradation schemes were operating in the two systems. Interestingly, one of the major intermediates produced by the CPO + H2O2 system was a chlorinated form of thioflavin. Phytotoxicity studies showed that the CPO + H2O2-treated ThT solution was significantly (p H2O2-treated ThT solution. This is the first time that a comparative mechanistic study showing in detail the intermediates generated in chemical and biological remediation methods has been presented. Furthermore, the results show that different remediation systems have very different degradation schemes and result in products having different toxicities. PMID:28837109

  1. Comparative Degradation of a Thiazole Pollutant by an Advanced Oxidation Process and an Enzymatic Approach

    Directory of Open Access Journals (Sweden)

    Khadega A. Al-Maqdi

    2017-08-01

    Full Text Available Organic pollutants, especially those found in water bodies, pose a direct threat to various aquatic organisms as well as humans. A variety of different remediation approaches, including chemical and biological methods, have been developed for the degradation of various organic pollutants. However, comparative mechanistic studies of pollutant degradation by these different systems are almost non-existent. In this study, the degradation of a model thiazole pollutant, thioflavin T (ThT, was carried out in the presence of either an advanced oxidation process (ultraviolet (UV + H2O2 or a chloroperoxidase enzyme system (CPO + H2O2. The degradation was followed both spectrophotometrically and using liquid chromatography-mass spectroscopy (LC-MS, and the products formed were identified using tandem liquid chromatography-mass spectrometry-mass spectrometry (LC-MS-MS. The results show that the two remediation approaches produced different sets of intermediates, with only one common species (a demethylated form of ThT. This suggests that different degradation schemes were operating in the two systems. Interestingly, one of the major intermediates produced by the CPO + H2O2 system was a chlorinated form of thioflavin. Phytotoxicity studies showed that the CPO + H2O2-treated ThT solution was significantly (p <0.05 less toxic than the UV + H2O2-treated ThT solution. This is the first time that a comparative mechanistic study showing in detail the intermediates generated in chemical and biological remediation methods has been presented. Furthermore, the results show that different remediation systems have very different degradation schemes and result in products having different toxicities.

  2. Novel quinolines carrying pyridine, thienopyridine, isoquinoline, thiazolidine, thiazole and thiophene moieties as potential anticancer agents

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    Ghorab Mostafa M.

    2016-06-01

    Full Text Available As a part of ongoing studies in developing new anticancer agents, novel 1,2-dihydropyridine 4, thienopyridine 5, isoquinolines 6–20, acrylamide 21, thiazolidine 22, thiazoles 23–29 and thiophenes 33–35 bearing a biologically active quinoline nucleus were synthesized. The structure of newly synthesized compounds was confirmed on the basis of elemental analyses and spectral data. All the newly synthesized compounds were evaluated for their cytotoxic activity against the breast cancer cell line MCF7. 2,3-Dihydrothiazole-5-carboxamides 27, 25, 4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide (34, 1,2-dihydroisoquinoline-7-carbonitrile (7, 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (35, 1,2-dihydroisoquinoline-7-carbonitrile (6, 2-cyano-3-(dimethylamino-N-(quinolin-3-ylacrylamide (21, 1,2-dihydroisoquinoline-7-carbonitriles (11 and (8 exhibited higher activity (IC50 values of 27–45 μmol L–1 compared to doxorubicin (IC50 47.9 μmol L–1. LQ quinolin-3-yl-1,2-dihydroisoquinoline-7-carbonitrile (12, 2-thioxo-2,3-dihydrothiazole-5-carboxamide (28 and quinolin-3-yl-1,2-dihydroisoquinoline-7-carbonitrile (15 show activity comparable to doxorubicin, while (quinolin-3-yl-1,2-dihydroisoquinoline-7-carbonitrile (9, 2,3-dihydrothiazole-5-carboxamide (24, thieno [3,4-c] pyridine-4(5H-one (5, cyclopenta[b]thiophene-3-carboxamide (33 and (quinolin-3-yl-6-stryl-1,2-dihydroisoquinoline-7-carbonitrile (10 exhibited moderate activity, lower than doxorubicin.

  3. Thiophene-Thiazole-Based Semiconducting Copolymers for High-Performance Polymer Field-Effect Transistors.

    Science.gov (United States)

    Chung, Jong Won; Park, Won-Tae; Park, Jeong-Il; Yun, Youngjun; Gu, Xiaodan; Lee, Jiyoul; Noh, Yong-Young

    2017-11-08

    We report a newly synthesized donor (D)-acceptor (A)type semiconducting copolymer, consisting of thiophene as an electron-donating unit and thiazole as an electron-accepting unit (PQTBTz-TT-C8) for the active layer of the organic field-effect transistors (OFETs). Specifically, this study investigates the structure and electrical property relationships of PQTBTz-TT-C8 with comprehensive analyses on the charge-transporting properties corresponding to the spin rate of the spin coater during the formation of the PQTBTz-TT-C8 film. The crystallinity of PQTBTz-TT-C8 films is examined with grazing incidence X-ray diffraction. Temperature-dependent transfer measurements of the OFETs are conducted to extract the density of states (DOS) and characterize the charge-transport properties. Comparative analyses on charge transports within the framework of the physical model, based on polaron hopping and Gaussian DOS, reveal that the prefactors of both physical charge-transport models are independent of the spin-coating condition for the films. For staggered structural transistors, however, the thickness of the PQTBTz-TT-C8 films, which strongly affect the series resistance along the charge-transfer path in a vertical direction, is changed in accordance with the spin-coating rate. In other words, the spin-coating rate of the PQTBTz-TT-C8 films influences the thickness of the polymer films, yet any significant changes in the crystallinity of the film or electronic coupling between the neighboring molecules upon the spin-coating condition were barely noticeable. Because the PQTBTz-TT-C8 backbone chains inside the thin film are stacked up with the edge-on, the series resistances are changed according to the thickness of the film and thus the performance of the device varies depending on the thickness.

  4. An atom economical method for the direct synthesis of quinoline derivatives from substituted o-nitrotoluenes.

    Science.gov (United States)

    Liu, Guiyan; Yi, Maocong; Liu, Lu; Wang, Jingjing; Wang, Jianhui

    2015-02-18

    A highly efficient one-pot procedure for the preparation of substituted quinolines from substituted o-nitrotoluenes with electron-withdrawing groups and olefins (acrylic esters and acrylonitriles) using a cesium catalyst has been developed. A plausible [2+4] cycloaddition mechanism is proposed. This method uses nitroaromatic compounds as the starting materials to give quinoline derivatives in good to high yields under mild conditions with no transition metal catalysis. It provides an atom economical pathway for the synthesis of quinoline derivatives which could be used in industrial processes.

  5. Spectroscopic, single crystal X-ray, Hirshfeld, in vitro and in silico biological evaluation of a new series of potent thiazole nucleus integrated with pyrazoline scaffolds

    Science.gov (United States)

    Salian, Vinutha V.; Narayana, Badiadka; Sarojini, Balladka K.; Kumar, Madan S.; Nagananda, Govinahalli S.; Byrappa, Kullaiah; Kudva, Avinash K.

    2017-03-01

    In the present study, the spectroscopic characterization of a new series of substituted thiazole linked pyrazoline scaffolds 4a-l was performed. The formation of 4a-l from the intermediate 3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide 2 and substituted 2-bromo-1-phenylethanone 3a-l was evidenced through the changes in FTIR, 1H NMR, 13C NMR, LCMS data. The X-ray diffraction studies revealed that compound 2 and 4g crystallized in monoclinic crystal system with P21/n space group. Compound 4j crystallized in triclinic system, P1¯ space group with Z = 4. The percentage of intermolecular contacts and distribution of electrostatic potential of molecular crystal structures was resolved by Hirshfeld surface analysis with 2D finger plots and electrostatic potential map. The newly synthesized derivatives were screened for their in vitro antioxidant and antimicrobial activity. The single crystal studies revealed that, for compounds 2, 4g and 4j the isopropyl phenyl ring is positioned at near right angle with the other rings. Due to the lack of planarity of bulkier group substituted to phenyl ring (ring B), all the synthesized molecules showed weak to moderate radical scavenging capacity owing to the destabilization of the radical formed during oxidation. Also, on performing molecular docking studies to explore the interactions of ligand with the target pyrimidine nucleoside hydrolase YbeK with bound ribose complex (PNH, PDB ID-3GHW), disclosed that active compounds emerged for in vitro studies also bound to PNH more efficiently. The compounds with polar group substitution interacted through hydrogen bonding while other molecules with non-covalent interactions.

  6. Comprehensive analog synthesis of (S)-valine thiazole peptidomimetic TTT-28 to understand enigmatic drug-binding sites of P-glycoprotein

    Science.gov (United States)

    Patel, Bhargav A.

    P-glycoprotein (P-gp) is considered an important therapeutic target for reversal of multidrug resistance (MDR) in cancer. It recognizes a diverse range of chemically and mechanistically dissimilar drugs. It has been postulated that the efflux by P-gp plays a major role in failure of chemotherapy. Hence, researchers have been trying to obtain a potent inhibitor of P-gp with specificity to tumor sites. In this pursuit, we previously were able to obtain a novel (S)-valine thiazole-derived peptidomimetic compound 1 ( TTT-28), which showed potent reversal of MDR in vitro as well as in vivo compared to verapamil, a well-known MDR modulator. We have also found that compound 1 triggers ATPase stimulation when incubated with P-gp alike verapamil, which implies its mechanism of action as competitive in nature. In this study, we attempted to understand structural requirements of ligands binding to a perplexing drug-binding site of P-gp and affecting its ATPase function. Toward this goal, we prepared a novel set of 64 analogues by fine tuning lead compound 1. These synthesized analogues were tested using ATPase activity assay. During the course of the study, a potent stimulator (1) of ATPase activity was transformed into an ATPase inhibitory leads such as compounds 43 , 57 and 113. The ATPase inhibitory activity of these compounds is predominantly contributed by the presence of a cyclohexyl group in place of the 2-aminobenzophenone moiety of ATPase activity stimulatory lead compound 1. Molecular modeling studies suggested a need for specific interactions with the drug-binding site of P-gp to induce different conformational states of P-gp to produce either stimulation or inhibition of ATPase activity. Collectively, this comprehensive synthesis work will facilitate further research towards P-gp inhibitor development.

  7. Thiosemicarbazones and Phthalyl-Thiazoles compounds exert antiviral activity against yellow fever virus and Saint Louis encephalitis virus.

    Science.gov (United States)

    Pacca, Carolina Colombelli; Marques, Rafael Elias; Espindola, José Wanderlan P; Filho, Gevânio B O Oliveira; Leite, Ana Cristina Lima; Teixeira, Mauro Martins; Nogueira, Mauricio L

    2017-03-01

    Arboviruses, arthropod-borneviruses, are frequency associated to human outbreak and represent a serious health problem. The genus Flavivirus, such as Yellow Fever Virus (YFV) and Saint Louis Encephalitis Virus (SLEV), are important pathogens with high morbidity and mortality worldwide. In Brazil, YFV is maintained in sylvatic cycle, but many cases are notified annually, despite the efficiency of vaccine. SLEV causes an acute encephalitis and is widely distributed in the Americas. There is no specific antiviral drugs for these viruses, only supporting treatment that can alleviate symptoms and prevent complications. Here, we evaluated the potential anti-YFV and SLEV activity of a series of thiosemicarbazones and phthalyl-thiazoles. Plaque reduction assay, flow cytometry, immunofluorescence and cellular viability were used to test the compounds in vitro. Treated cells showed efficient inhibition of the viral replication at concentrations that presented minimal toxicity to cells. The assays showed that phthalyl-thiazole and phenoxymethyl-thiosemicarbazone reduced 60% of YFV replication and 75% of SLEV replication. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  8. Thermally reactive Thiazolo[5,4-d]thiazole based copolymers for high photochemical stability in polymer solar cells

    DEFF Research Database (Denmark)

    Helgesen, Martin; Vesterager Madsen, Morten; Andreasen, Birgitta

    2011-01-01

    New thermally reactive copolymers based on dithienylthiazolo[5,4-d]thiazole (DTZ) and silolodithiophene (SDT) have been synthesized and explored in bulk heterojunction solar cells as mixtures with [6,6]-phenyl-C61-butyric acid methyl ester (PCBM). In thin films the polymers had optical band gaps ...... conditions emphasizing the unfavorable effect of solubilizing groups on the photochemical stability of conjugated polymers. This journal is © The Royal Society of Chemistry.......New thermally reactive copolymers based on dithienylthiazolo[5,4-d]thiazole (DTZ) and silolodithiophene (SDT) have been synthesized and explored in bulk heterojunction solar cells as mixtures with [6,6]-phenyl-C61-butyric acid methyl ester (PCBM). In thin films the polymers had optical band gaps...... in the range of 1.64-1.80 eV. For solubility the polymers have incorporated alkyl groups on the SDT unit and thermally removable ester groups on the DTZ unit that can be eliminated around 200 °C for improved photochemical stability in thin films. The bulkiness of the alkyl chains on the SDT unit proved...

  9. 5-(3-Chlorophenylsulfanyl-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbaldehyde O-[(2-chloro-1,3-thiazol-5-ylmethyl]oxime

    Directory of Open Access Journals (Sweden)

    Hong Dai

    2012-01-01

    Full Text Available In the title compound, C16H11Cl2F3N4OS2, the benzene ring and the thiazole ring make dihedral angles of 83.2 (3 and 78.3 (3°, respectively, with the pyrazole ring. The crystal packing shows S...N contacts of 3.309 (2 Å.

  10. Synthesis and characterisation of new 4-oxo-N-(substituted-thiazol-2-yl)-4H-chromene-2-carboxamides as potential adenosine receptor ligands

    Science.gov (United States)

    Cagide, Fernando; Borges, Fernanda; Gomes, Ligia R.; Low, John Nicolson

    2015-06-01

    Chromones are 4H-benzopyran-4-one heterocycles that have been thoroughly studied due to their interesting biological activities. Thiazole based compounds have been used in therapeutics as antimicrobial, antiviral and as antifungal agents for a long time but, in the past decades, they have been identified as potent and selective ligands for adenosine receptor. In continuation of our project related to the syntheses of pharmacologically important heterocycles, a new series of chromone-thiazole hybrids have been designed as potential ligands for human adenosine receptors. In this context, new 4-oxo-N-(substituted-thiazol-2-yl)-4H-chromene-2-carboxamides were synthesized from chromone-2-carboxylic acid by two different amidation methods. The development of dissimilar synthetic approaches provided the possibility of working with diverse reaction conditions, namely with conventional heating and/or microwave irradiation. The structure of the compounds has been established on the basis of NMR and MS spectroscopy and X-ray crystallography. Relevant data related to the molecular geometry and conformation of the chromone-thiazole hybrids has been acquired which can be of the utmost importance to understand ligand-receptor binding.

  11. Synthesis, single crystal X-ray, Hirshfeld surface analysis and characterization of novel 4-(2,4-dichlorophenyl)-N-(2,6-dichlorophenyl)-1,3-thiazol-2-amine

    Science.gov (United States)

    Gayathri, B. H.; Dasappa, Jagadeesh Prasad; Bhavya, N. R.; Chandra; Mahendra, M.

    2017-10-01

    In the present study, the spectroscopic characterization of a novel thiazole scaffold was studied. The formation of title compound 4-(2,4-dichlorophenyl)-N-(2,6-dichlorophenyl)-1,3-thiazol-2-amine(6) was evidenced through the changes in FTIR, 1H NMR, LCMS Data. The X-ray diffraction studies revealed that compound (6) crystallized in monoclinic crystal system with P21/c Space group with Z = 4. The percentage of intermolecular contacts contributing to the Hirshfeld surface in thiazole crystal was resolved by Hirshfeld surface analyses with 2D fingerprint plots.

  12. 3-(2-Amino-1,3-thiazol-4-yl-6-bromo-2H-chromen-2-one

    Directory of Open Access Journals (Sweden)

    Glenn E. M. Maguire

    2009-12-01

    Full Text Available The molecule of the title compound, C12H7BrN2O2S, is essentially planar with a maximum deviation of 0.234 (3 Å from the mean plane through all non-H atoms. The dihedral angle between the coumarin ring plane and that of the five-membered thiazole ring is 12.9 (1°. In the crystal, strong N—H...O, N—H...N and weak but highly directional C—H...O hydrogen bonds provide the links between the molecules. In addition, C—H...π and π–π interactions [centroid–centroid distances = 3.950 (3–4.024 (3 Å] provide additional stability to the interlayer regions in the lattice.

  13. Chloridobis[2-(1,3-thiazol-4-yl-κN-1H-benzimidazole-κN3]cobalt(II chloride dihydrate

    Directory of Open Access Journals (Sweden)

    Zhan-Wang Shi

    2012-08-01

    Full Text Available In the title compound, [CoCl(C10H7N3S2]Cl·2H2O, the CoII atom is five-coordinated by four N atoms from two chelating 2-(1,3-thiazol-4-yl-1H-benzimidazole ligands and one Cl atom in a distorted trigonal–bipyramidal geometry. In the crystal, N—H...O and O—H...Cl hydrogen bonds and π–π interactions between the thiazole, imidazole and benzene rings [centroid-to-centroid distances 3.546 (2, 3.683 (2 and 3.714 (2 Å] link the complex cations, chloride anions and uncoordinating water molecules into a three-dimensional network.

  14. Investigations and design of pyridine-2-carboxylic acid thiazol-2-ylamide analogs as methionine aminopeptidase inhibitors using 3D-QSAR and molecular docking

    DEFF Research Database (Denmark)

    Hauser, Alexander Sebastian

    2014-01-01

    -dimensional quantitative structure–activity relationship (3D-QSAR) studies were carried out on a series of pyridine-2-carboxylic acid thiazol-2-ylamide-based MetAP inhibitors using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques. The models were....... These inhibitors were docked into MetAP active site. The CoMFA and CoMSIA field contour maps correlate well with the structural characteristics of the binding pocket of MetAP active site. Using the knowledge of structure–activity relationship and receptor–ligand interactions from 3D-QSAR model and the docked...... complexes, four new pyridine-2-carboxylic acid thiazol-2-ylamide analogs were designed. These analogs exhibit significantly better predicted activity than the reported molecules. The present work has implications for the development of novel antibiotics as potent MetAP inhibitors....

  15. Non-Imidazole Histamine H3 Ligands. Part VII. Synthesis, In Vitro and In Vivo Characterization of 5-Substituted-2-thiazol-4-n-propylpiperazines

    Directory of Open Access Journals (Sweden)

    Roman Guryn

    2018-02-01

    Full Text Available H3 receptors present on histaminergic and non-histaminergic neurons, act as autoreceptors or heteroreceptors controlling neurotransmitter release and synthesis. Previous, studies have found that the compound N-methyl-N-3-phenylalkyl-2-[2-(4-n-propylpiperazin-1-yl-1,3-thiazol-5-yl]ethan-1-amine (ADS-531, 2c exhibits high in vitro potency toward H3 guinea pig jejunal receptors, with pA2 = 8.27. To optimize the structure of the lead compound ADS-531, a series of 5-substituted-2-thiazol-4-n-propylpiperazines 3 were synthesized and subjected to in vitro pharmacological characterization; the alkyl chain between position 2 of the thiazole ring and the terminal secondary N-methylamino function was elongated from three to four methylene groups and the N-methylamino functionality was substituted by benzyl-, 2-phenylethyl-, and 3-phenyl-propyl- moieties. SAR studies on novel non-imidazole, 5-substituted-2-thiazol-4-n-propyl-piperazines 3 showed that the most active compound 3a (pA2 = 8.38, additionally possessed a weak competitive H1-antagonistic activity. Therefore, compound ADS-531, which did not exhibit any H1-antagonistic activity, was chosen for further evaluation for its affinity to the recombinant rat and human histamine H3 receptors (rH3R and hH3R, respectively. ADS-531 exhibited nanomolar affinity for both rH3R and hH3R receptors. It was also shown that, ADS-531 given subchronically to rats (s.c. 3 mg/kg, 5 days penetrated the brain, where it affected dopamine, noradrenaline and serotonin concentration; however, it did not affect histamine concentration nor feeding behavior.

  16. Synthesis of 4-aminoantipyrine derived Schiff bases and their evaluation for antibacterial, cytotoxic and free radical scavenging activity

    Directory of Open Access Journals (Sweden)

    Mohammad Shoaib

    2015-06-01

    Full Text Available The work was aimed to synthesize 4-Aminoantipyrine derived Schiff bases in economical way and to screen it for study the effect of nitro group on its antibacterial potential, conduct antitumor preliminary study, the effects of group presence in benzylidene phenyl ring on the cytotoxic potentials and study the effects of electron withdrawing and donating group on antioxidant potential. We used green method with 75% reduction in general synthesis time of Schiff bases. Synthesized compound possess antibacterial potentials and nitro group presence enhances this potential. G2, G3, G4, G5, G6, G7 and G8 have significant cytotoxic and no significant antioxidant activity.

  17. Liquid crystalline polymers IX Main chain thermotropic poly (azomethine – ethers containing thiazole moiety linked with polymethylene spacers

    Directory of Open Access Journals (Sweden)

    2007-04-01

    Full Text Available A new homologous series of thermally stable thermotropic liquid crystalline poly(azomethine-ethers based on thiazole moiety were synthesized by solution polycondensation of 4,4`-diformyl-α,ω-diphenoxyalkanes, I–IV or 4,4`-diformyl-2,2`-dimethoxy-α,ω-diphenoxyalkanes V–VIII with the new bis(2-aminothiazole monomer X. A model compound XI was synthesized from X with benzaldehyde and characterized by elemental and spectral analyses. The inherent viscosities of the resulting polymers were in the range 0.43–1.34 dI/g. All the poly(azomethine-ethers were insoluble in common organic solvents but dissolved completely in concentrated H2SO4 and formic acid. The mesomorphic properties of these polymers were studied as a function of the diphenoxyalkane space length. Their thermotropic liquid crystalline properties were examined by DSC and optical polarizing microscopy and demonstrated that the resulting polymers form nematic mesophases over wide temperature ranges. The thermogravimetric analyses of those polymers were evaluated by TGA and DSC measurements and correlated to their structural units. X-ray analysis showed that polymers having some degree of crystallinity in the region 2θ = 5–60°. In addition, the morphological properties of selected examples were tested by scanning electron microscopy.

  18. Incorporating the Thiazolo[5,4-d]thiazole Unit into a Coordination Polymer with Interdigitated Structure

    Directory of Open Access Journals (Sweden)

    Simon Millan

    2018-01-01

    Full Text Available The linker 2,5-di(4-pyridylthiazolo[5,4-d]thiazole (Dptztz, whose synthesis and structure is described here, was utilized together with benzene-1,3-dicarboxylate (isophthalate, 1,3-BDC2− for the preparation of the two-dimensional coordination network [Zn(1,3-BDCDptztz]·DMF (DMF = dimethylformamide via a solvothermal reaction. Compound [Zn(1,3-BDCDptztz]·DMF belongs to the class of coordination polymers with interdigitated structure (CIDs. The incorporated DMF solvent molecules can be removed through solvent exchange and evacuation such that the supramolecular 3D packing of the 2D networks retains porosity for CO2 adsorption in activated [Zn(1,3-BDCDptztz]. The first sorption study of a tztz-functionalized porous metal-organic framework material yields a BET surface of 417 m2/g calculated from the CO2 adsorption data. The heat of adsorption for CO2 exhibits a relative maximum with 27.7 kJ/mol at an adsorbed CO2 amount of about 4 cm3/g STP, which is interpreted as a gate-opening effect.

  19. Neuroprotective effect of naphtha[1,2-d]thiazol-2-amine in an animal model of Parkinson's disease.

    Science.gov (United States)

    Azam, Faizul; Barodia, Sandeep Kumar; Anwer, Tarique; Alam, M M

    2009-06-01

    Increased oxidative stress has been implicated in the pathogenesis of dopaminergic neurodegeneration leading to the development of Parkinson's disease. In this study, we investigated whether naphtha[1,2-d]thiazol-2-amine (NTA) may ameliorate haloperidol-induced catalepsy and oxidative damage in mice brain. Haloperidol-induced catalepsy was measured with the standard bar test. The extent of oxidative stress has been evaluated by measuring levels of MDA, GSH and activities of antioxidant enzymes (SOD and GSH-Px) from brain homogenate. Haloperidol treatment significantly induced the catalepsy as observed from increased descent time measured in the bar test. Pretreatment with NTA significantly reduced the catalepsy induced by haloperidol in a dose-dependent manner. The elevated level of MDA in haloperidol-treated mice was significantly decreased by NTA pretreatment. The decreased level of GSH as well as SOD and GSH-Px activities in haloperidol-treated mice were significantly increased by NTA pretreatment. NTA reduces the oxidative stress allowing recovery of detoxifying enzyme activities and controlling free radical production, suggesting a potential role of the drug as an alternative/adjuvant drug in preventing and treating the neurodegenerative diseases, such as Parkinson's disease.

  20. Synthesis of some novel N4-(naphtha[1,2-d]thiazol-2-yl)semicarbazides as potential anticonvulsants.

    Science.gov (United States)

    Azam, Faizul; Alkskas, Ismail A; Khokra, Sukhbir Lal; Prakash, Om

    2009-01-01

    A series of N(4)-(naphtha[1,2-d]thiazol-2-yl)semicarbazides were designed and synthesized to meet the structural requirements essential for anticonvulsant activity. Anticonvulsant activity was determined after intraperitoneal (i.p.) administration to mice by maximal electroshock (MES) and subcutaneous pentylenetetrazole (scPTZ)-induced seizure tests and minimal motor impairment was determined by rotorod test. A majority of the compounds exhibited significant anticonvulsant activity after intraperitoneal administration. Some of the selected compounds were evaluated orally in rats for activity in scPTZ test at several time points (50 mg/kg). The most active compounds carry bromo, fluoro and nitro substituents at 4-position in the phenyl ring. The biochemical estimations of malondialdehyde (MDA), superoxide dismutase (SOD) and glutathione peroxidase (GSH-Px) from brain homogenate not only clearly implicated the role of free radicals in PTZ-induced convulsion but also explained the possible mechanism of protective effect of semicarbazides, through the reduced formation of MDA and increased formation of SOD and GSH-Px.

  1. Structure of six organic acid-base adducts from 6-bromobenzo[d]thiazol-2-amine and acidic compounds

    Science.gov (United States)

    Jin, Shouwen; Zhang, Jing; Wang, Daqi; Tao, Lin; Zhou, Mengjian; Shen, Yinyan; Chen, Quan; Lin, Zhanghui; Gao, Xingjun

    2014-05-01

    Six anhydrous organic acid-base adducts of 6-bromobenzo[d]thiazol-2-amine were prepared with organic acids as 2,4,6-trinitrophenol, salicylic acid, 3,5-dinitrobenzoic acid, 3,5-dinitrosalicylic acid, malonic acid and sebacic acid. The compounds 1-6 were characterized by X-ray diffraction analysis, IR, and elemental analysis. The melting points of all the adducts were given. Of the six adducts, 1, 3, 4, and 5 are organic salts, while 2, and 6 are cocrystals. The supramolecular arrangement in the crystals 2-6 is based on the R22(8) synthon. Analysis of the crystal packing of 1-6 suggests that there are strong NH⋯O, OH⋯N, and OH⋯O hydrogen bonds (charge assisted or neutral) between acid and base components in the supramolecular assemblies. When the hydroxyl group is present in the ortho position of the carboxy, the intramolecular S6 synthon is present, as expected. Besides the classical hydrogen bonding interactions, other noncovalent interactions also play important roles in structure extension. Due to the synergetic effect of these weak interactions, compounds 1-6 display 1D-3D framework structure.

  2. Optimized Tetrazine Derivatives for Rapid Bioorthogonal Decaging in Living Cells.

    Science.gov (United States)

    Fan, Xinyuan; Ge, Yun; Lin, Feng; Yang, Yi; Zhang, Gong; Ngai, William Shu Ching; Lin, Zhi; Zheng, Siqi; Wang, Jie; Zhao, Jingyi; Li, Jie; Chen, Peng R

    2016-11-02

    The inverse-electron-demand Diels-Alder (iDA) reaction has recently been repurposed as a bioorthogonal decaging reaction by accelerating the elimination process after an initial cycloaddition between trans-cyclooctene (TCO) and tetrazine (TZ). Herein, we systematically surveyed 3,6-substituted TZ derivatives by using a fluorogenic TCO-coumarin reporter followed by LC-MS analysis, which revealed that the initial iDA cycloaddition step was greatly accelerated by electron-withdrawing groups (EWGs) while the subsequent elimination step was strongly suppressed by EWGs. In addition, smaller substituents facilitated the decaging process. These findings promoted us to design and test unsymmetric TZs bearing an EWG group and a small non-EWG group at the 3- and 6-position, respectively. These TZs showed remarkably enhanced decaging rates, enabling rapid iDA-mediated protein activation in living cells. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Synthesis and antitubercular activity of quaternized promazine and promethazine derivatives.

    Science.gov (United States)

    Bate, Aaron B; Kalin, Jay H; Fooksman, Eric M; Amorose, Erica L; Price, Cristofer M; Williams, Heather M; Rodig, Michael J; Mitchell, Miguel O; Cho, Sang Hyun; Wang, Yuehong; Franzblau, Scott G

    2007-03-01

    Quaternized chlorpromazine, triflupromazine, and promethazine derivatives were synthesized and examined as antitubercular agents against both actively growing and non-replicating Mycobacterium tuberculosis H37Rv. Impressively, several compounds inhibited non-replicating M. tuberculosis at concentrations equal to or double their MICs against the actively growing strain. All active compounds were non-toxic toward Vero cells (IC50 > 128 microM). N-Allylchlorpromazinium bromide was only weakly antitubercular, but replacing allyl with benzyl or substituted benzyl improved potency. An electron-withdrawing substituent on the phenothiazine ring was also essential. Branching at the carbon chain decreased antitubercular activity. The optimum antitubercular structures possessed N-(4- or 3-chlorobenzyl) substitution on triflupromazine.

  4. Antinociceptive Effect of Some Biuret Derivatives on Formalin Test in Mice

    OpenAIRE

    Adibpour, Neda; Poornajjari, Ali; Khodayar, Mohammad Javad; Rezaee, Saeed

    2013-01-01

    Purpose: The current study was designed to investigate the antinociceptive effects of several biuret derivatives with N, N`-diphenyl, N-phenyl-N`-alkylphenyl, N,N`-bis alkylphenyl, 2-methylquinoline-4-yl, benzo[d]thiazol-2-ylthio and (1-phenyl-1H-tetrazol-5-yl)thio substituents on the formalin-evoked pain in mice. Methods: Antinociceptive activity of the nine biurets derivatives were assessed at different doses in mice using formalin test and the results were compared with those of indomet...

  5. Second-order nonlinear optical properties of mexylaminotriazine-functionalized glass-forming azobenzene derivatives

    Science.gov (United States)

    Umezawa, Hirohito; Jackson, Matthew; Lebel, Olivier; Nunzi, Jean-Michel; Sabat, Ribal Georges

    2016-10-01

    The second-order nonlinear optical coefficients of thin films of mexylaminotriazine-functionalized azobenzene molecular glass derivatives were measured using second harmonic generation. The thin films were poled using a custom corona poling set-up and the second harmonic light from a pulsed 1064-nm laser was detected. Four out of the six tested compounds showed optical nonlinearity and a maximum coefficient of 75 pm/V was obtained. The time dependence of the nonlinear coefficients was studied under ambient light and under dark; the second harmonic generation intensity stayed constant for thiazole-containing derivatives while a significant decay was measured for the other compounds.

  6. Multi-dimensional target profiling of N,4-diaryl-1,3-thiazole-2-amines as potent inhibitors of eicosanoid metabolism.

    Science.gov (United States)

    Rödl, Carmen B; Vogt, Dominik; Kretschmer, Simon B M; Ihlefeld, Katja; Barzen, Sebastian; Brüggerhoff, Astrid; Achenbach, Janosch; Proschak, Ewgenij; Steinhilber, Dieter; Stark, Holger; Hofmann, Bettina

    2014-09-12

    Eicosanoids like leukotrienes and prostaglandins play a considerable role in inflammation. Produced within the arachidonic acid (AA) cascade, these lipid mediators are involved in the pathogenesis of pain as well as acute and chronic inflammatory diseases like rheumatoid arthritis and asthma. With regard to the lipid cross-talk within the AA pathway, a promising approach for an effective anti-inflammatory therapy is the development of inhibitors targeting more than one enzyme of this cascade. Within this study, thirty N-4-diaryl-1,3-thiazole-2-amine based compounds with different substitution patterns were synthesized and tested in various cell-based assays to investigate their activity and selectivity profile concerning five key enzymes involved in eicosanoid metabolism (5-, 12-, 15-lipoxygenase (LO), cyclooxygenase-1 and -2 (COX-1/-2)). With compound 7, 2-(4-phenyl)thiazol-2-ylamino)phenol (ST-1355), a multi-target ligand targeting all tested enzymes is presented, whereas compound 9, 2-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol (ST-1705), represents a potent and selective 5-LO and COX-2 inhibitor with an IC50 value of 0.9 ± 0.2 μM (5-LO) and a residual activity of 9.1 ± 1.1% at 10 μM (COX-2 product formation). The promising characteristics and the additional non-cytotoxic profile of both compounds reveal new lead structures for the treatment of eicosanoid-mediated diseases. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  7. Diazidobis[4,4,5,5-tetramethyl-2-(1,3-thiazol-2-yl-2-imidazoline-1-oxyl-3-oxide-κ2O,N]manganese(II

    Directory of Open Access Journals (Sweden)

    Kai Jiang

    2009-02-01

    Full Text Available In the crystal structure of the title compound, [Mn(N32(C10H14N3O2S2], the Mn(II atom exhibits a roughly octahedral coordination geometry. The Mn(II atom lies on an inversion centre, thus the asymmetric unit comprises one half-molecule. The metal center is six-coordinated by two azide anions and by two chelating 4,4,5,5-tetramethyl-2-(1,3-thiazol-2-yl-2-imidazoline-1-oxyl-3-oxide nitronyl nitroxide radical ligands, leading to two six-membered chelate rings.

  8. Removal of Evans Blue and Yellow thiazole dyes from aqueous solution by Mg-Al-CO3 Layered Double Hydroxides as anion-exchanger

    Directory of Open Access Journals (Sweden)

    Mohamed Bouraada

    2014-06-01

    Full Text Available Mg-Al-CO3 Layered double hydroxide (LDH was prepared by co-precipitation method at constant pH, and subsequently used to remove Evans Blue (EB and Yellow thiazole (YT dyes from aqueous solutions. The obtained material was characterized by powder X-ray diffraction (PXRD, Fourier transform infrared spectroscopy (FTIR, thermal analysis and BET. The kinetic and equilibrium aspects of sorption of the anionic dyes from aqueous solution by Mg-Al-CO3 were investigated in batch mode. The sorption kinetic data were found to be consistent with the pseudo-second-order model. Data for YT and EB sorption by Mg-Al-CO3 were fitted better by the Langmuir equation than by the Freundlich equation based on the determination coefficient values R2 . The maximum adsorption capacities of 222.2 mgg-1 for Yellow thiazole and 107.5 mgg-1 for Evans blue. The thermodynamic parameters including Gibbs free energy (G°, standard enthalpy change (H°, and standard entropy change (S° for the process were calculated. The negative G° value indicates the spontaneity of the removal process.

  9. Facile synthesis of novel substituted aryl-thiazole (SAT) analogs via one-pot multi-component reaction as potent cytotoxic agents against cancer cell lines.

    Science.gov (United States)

    Mirza, Salma; Asma Naqvi, Syeda; Mohammed Khan, Khalid; Salar, Uzma; Choudhary, M Iqbal

    2017-02-01

    In this study, twenty-five (25) substituted aryl thiazoles (SAT) 1-25 were synthesized, and their in vitro cytotoxicity was evaluated against four cancer cell lines, MCF-7 (ER+ve breast), MDA-MB-231 (ER-ve breast), HCT116 (colorectal) and HeLa (cervical). The activity was compared with the standard anticancer drug doxorubicin (IC50=1.56±0.05μM). Among them, compounds 1, 4-8, and 19 were found to be toxic to all four cancer cell lines (IC50 values 5.37±0.56-46.72±1.80μM). Compound 20 was selectively active against MCF7 breast cancer cells with IC50 of 40.21±4.15μM, whereas compound 19 was active against MCF7 and HeLa cells with IC50 of 46.72±1.8, and 19.86±0.11μM, respectively. These results suggest that substituted aryl thiazoles 1 and 4 deserve to be further investigated in vivo as anticancer leads. Copyright © 2016 Elsevier Inc. All rights reserved.

  10. Synthesis and biological evaluation of some 4-(6-substituted-1,3-benzothiazol-2-ylamino-1,3-thiazole-2-amines and their Schiff bases

    Directory of Open Access Journals (Sweden)

    Nikhil D. Amnerkar

    2015-07-01

    Full Text Available With the aim of obtaining newer biologically active compounds, a series of 4-(6-substituted-1,3-benzothiazol-2-ylamino-1,3-thiazole-2-amines (9–12 and 4-(6-substituted-1,3-benzothiazol-2-ylamino-2-(4-substitutedphenyl-methylideneamino-1,3-thiazole (13–28 were synthesized. The structures of all the synthesized compounds were confirmed by spectral (FTIR, 1H NMR and EI-MS data and elemental (C, H, N analysis. Furthermore, compounds (9–12 and (13–28 were screened for antibacterial, antifungal and anthelmintic activities. Almost all of these compounds showed moderate to excellent antimicrobial activity against two gram negative bacteria (Escherichia coli, Pseudomonas aeruginosa, two gram positive bacteria (Staphylococcus aureus, Bacillus subtilis, pathogenic fungal strains (Candida albicans, Aspergillus niger and good anthelmintic activity against earthworm species (Pontoscotex corethruses. Among the compounds tested, compounds 23 and 24 showed maximum activity against Gram negative and Gram positive bacteria, respectively. Compound 22 exhibited good antifungal activity while compound 26 displayed maximum anthelmintic activity comparable to the standard drugs.

  11. Androgen Receptor Antagonists and Anti-Prostate Cancer Activities of Some Newly Synthesized Substituted Fused Pyrazolo-, Triazolo- and Thiazolo-Pyrimidine Derivatives

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    Saleh A. Bahashwan

    2014-11-01

    Full Text Available A series of substituted pyrazole, triazole and thiazole derivatives (2–13 were synthesized from 1-(naphtho[1,2-d]thiazol-2-ylhydrazine as starting material and evaluated as androgen receptor antagonists and anti-prostate cancer agents. The newly synthesized compounds showed potent androgen receptor antagonists and anti-prostate cancer activities with low toxicity (lethal dose 50 (LD50 comparable to Bicalutamide as reference drug. The structures of newly synthesized compounds were confirmed by IR, 1H-NMR, 13C-NMR, and MS spectral data and elemental analysis. The detailed synthesis, spectroscopic data, LD50 values and pharmacological activities of the synthesized compounds are reported.

  12. N-terminus 4-Chloromethyl Thiazole Peptide as a Macrocyclization Tool in the Synthesis of Cyclic Peptides: Application to the Synthesis of Conformationally Constrained RGD-Containing Integrin Ligands.

    Science.gov (United States)

    Nefzi, Adel; Fenwick, Jason E

    2011-02-16

    The synthesis of conformationally constrained RGD-containing integrin ligands via an efficient solid-phase intramolecular thioalkylation reaction is described. The reaction of S-nucleophiles with newly generated N-terminal 4-chloromethyl thiazoles leads to the desired cyclic RGD products 5 in high purities and good overall yields.

  13. Copolymers of acrylonitrile with quaternizable thiazole and triazole side-chain methacrylates as potent antimicrobial and hemocompatible systems.

    Science.gov (United States)

    Tejero, Rubén; Gutiérrez, Beatriz; López, Daniel; López-Fabal, Fátima; Gómez-Garcés, José L; Fernández-García, Marta

    2015-10-01

    A series of six copolymeric families, P(AN-co-MTAs) with various molar fractions of acrylonitrile (fAN) and methacrylates (fMTA) based on 1,3-thiazole and 1,2,3-triazole pendant groups with several spacers of different length and nature (alkyl or succinic), have been synthesized by conventional radical polymerization. The molar fraction of acrylonitrile in the copolymers (FAN) was determined by CHNS elemental analysis. The copolymers were also characterized by ATR-FTIR and molecular weights were determined by size exclusion chromatography (SEC). Due to the nucleophilic nature of the azole heterocycles the copolymers have been easily modified by N-alkylation reaction with butyl iodide leading to polyelectrolytes of diverse amphiphilic balance, P(AN-co-MTAs-BuI). The degree of quaternization (DQ) was quantitative in all instances and was determined by (1)H NMR spectroscopy. Dynamic light scattering (DLS) measurements were performed in order to determine the particle size and the charge density of the systems. The antimicrobial activity of the copolymers was studied in terms of minimal inhibitory concentration (MIC) against the Gram-positive bacteria Staphylococcus aureus, the Gram-negative Pseudomonas aeruginosa and the yeast Candida parapsilosis, as well as the cytotoxic activity toward human red blood cells (RBCs). These types of amphiphilic copolycations presented high selectivity (>300) maintaining moderate to good antimicrobial activity (MIC=4-64 μg/mL) and being non-hemolytic even at high molar fractions of AN in the copolymers compared to PMTAs-BuI homopolymers. Moreover, two examples of acrylonitrile-enriched copolymers (FAN=0.6) presented an excellent time-killing efficiency against microorganisms with 99.9% of killing ranging from 5 to 30 min. Besides, important changes in the morphology of the cell envelop of the microorganisms after treatment with P(AN-co-MTAs) were observed by Field Emission Scanning Electron Microscopy (FE-SEM) compared to untreated

  14. Synthesis and solar-cell applications of novel furanyl-substituted anthracene derivatives

    Science.gov (United States)

    Kivrak, Arif; Er, Ömer Faruk; Kivrak, Hilal; Topal, Yasemin; Kuş, Mahmut; Çamlısoy, Yesim

    2017-11-01

    At present, novel furanyl-substituted anthracene derivatives; namely 9,10-di(furan-2-yl)anthracene (DFA), 5,5‧-(anthracene-9,10-diyl)bis(furan-2-carbaldehyde) (DAFA) and 2,2‧-((5,5‧-(anthracene-9,10-diyl)bis(furan-5,2-diyl))bis(methanylylidene))dimalononitrile (DCNFA) were designed and synthesized successfully by employing Stille Cross-Coupling, Vilsmeier-Haack and Knoevenagel condensation reactions, respectively. This methodology provides a practical new route for the synthesis of furanyl-substituted anthracene derivatives bearing strong electron-withdrawing groups. The electrochemical and electro-optical properties of these novel furanyl-substituted anthracene derivatives were also examined with strong acceptor-π-donor-π-acceptor interactions. Furthermore, Highest occupied molecular orbital (HOMO), Lowest Unoccupied molecular orbital (LUMO), and band gap (Eg) values were investigated by using spectroscopic methods. Electrochemical and electro-optical properties were calculated and compared to DFA, DAFA and DCNFA. Eg was found as 2.85, 2.71, and 2.33 eV, respectively. Consequently, Organic Solar Cells (OSC) were fabricated to investigate their solar cell performances. The strong electron withdrawing groups did not increase the solar cell performance of furanyl-anthracenes. Surprisingly, DFA was found to exhibit the best OSCs performance (Efficiency = 3.36). As a result, one could note that these novel furanyl-substituted anthracene derivatives are good candidate for the applications of the OSCs. Our results might help in the development of new materials with important electrochemical functions by giving the advantage of designing and further derivatization of new generation small organic molecules for photovoltaic device applications.

  15. The reaction of safrole derivatives with aluminum chloride: improved procedures for the preparation of catechols or their mono-O-Methylated Derivatives and a mechanistic interpretation

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    Amorim Mauro B. de

    2001-01-01

    Full Text Available An improved procedure for the "one-pot" preparation of cathecols from methylenedioxy-ring cleavage reaction of safrole derivatives with aluminum chloride is described. In substrates substituted by conjugated electron-withdrawing groups (carboxyaldehyde or nitro groups the regioselective formation of the easily isolable chloromethyl ether intermediates was observed. From these intermediates the syntheses of mono-O-methylated phenols (3-hydroxy-4-methoxybenzaldehyde, 2-bromo-4-methoxy-5-hydroxybenzaldehyde, 2-nitro-4-methoxy-5-hydroxybenzaldehyde and 2-methoxy-4-(2-oxoprop-1-yl-5-nitrophenol were accomplished. Based on these experimental data and semi-empirical (MNDO molecular orbital calculations, a mechanistic rationale that explains the observed regioselectivities was also proposed.

  16. Ethyl 2-{3-[(2-chloro-1,3-thiazol-5-ylmethyl]-4-nitroimino-1,3,5-triazinan-1-yl}acetate

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    Chuan-wen Sun

    2010-06-01

    Full Text Available In the title compound, C11H15ClN6O4S, which belongs to the neonicotinoid class of insecticidally active heterocyclic compounds, the six-membered triazine ring adopts an opened envolope conformation. The planar nitro imine group [dihedral angle between nitro and imine groups = 1.07 (7°] and the thiazole ring are oriented at a dihedral angle of 69.62 (8°. A classical intramolecular N—H...O hydrogen bond is found in the molecular structure. Moreover, one classical intermolecular N—H...N and four non-classical C—H...O and C—H...N hydrogen bonds are also present in the crystal structure. Besides intermolecular hydrogen bonds, the Cl atom forms an intermolecular short contact [3.020 (2 Å] with one of the nitro O atoms.

  17. Highly functionalized dispiro oxindole-pyrrolo[1,2-c]thiazole-piperidone hybrid: Synthesis, characterization and theoretical investigations on the regiochemistry

    Science.gov (United States)

    Suresh Kumar, Raju; Almansour, Abdulrahman I.; Arumugam, Natarajan; Soliman, Saied M.; Ranjith Kumar, Raju; Ghabbour, Hazem A.

    2016-10-01

    The synthesis of highly functionalized dispiro oxindole-pyrrolo[1,2-c]thiazole-piperidone hybrid has been achieved regioselectively employing microwave-assisted three-component 1,3-dipolar cycloaddition. Structural elucidation of the compound has been accomplished using NMR spectroscopy and further confirmed by single crystal X-ray crystallographic studies. The molecular structure of the compound crystallized in monoclinic, P21/c, a = 11.6182 (2) Å, b = 12.2466 (2) Å, c = 21.7061 (3) Å, β = 103.018 (1)°, V = 3009.04 (8) Å3, Z = 4. The cycloaddition was found to proceed by normal electronic demand (NED) character with a significant high charge transfer (0.1247 eV) from the 1,3-dipole to the dipolarophile. The regiochemistry has been explained using the local reactivity descriptors obtained from the DFT calculations. The DFT optimized molecular structure agreed well with the X-ray results.

  18. Antinociceptive Effect of Some Biuret Derivatives on Formalin Test in Mice

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    Neda Adibpour

    2014-03-01

    Full Text Available Purpose: The current study was designed to investigate the antinociceptive effects of several biuret derivatives with N, N`-diphenyl, N-phenyl-N`-alkylphenyl, N,N`-bis alkylphenyl, 2-methylquinoline-4-yl, benzo[d]thiazol-2-ylthio and (1-phenyl-1H-tetrazol-5-ylthio substituents on the formalin-evoked pain in mice. Methods: Antinociceptive activity of the nine biurets derivatives were assessed at different doses in mice using formalin test and the results were compared with those of indomethacin(20 mg/kg and vehicle of the compounds. Area under the pain score curve against time (AUEC up to 60 minutes was used as the measure of pain behavior. Results: A rather good analgesic effect was seen for most of the tested biuret derivatives. Significant reduction in median AUEC0-5 minutes was observed at the doses of 50 and 25 mg/kg for biurets with either benzyl and 2-methylquinoline-4-yl (C8 or phenylethyl and benzo[d]thiazol-2-ylthio(C9 moieties, respectively(p-value<0.0044. Antinociceptive activities of compound C7 (with bis phenylropyl substituent, C8 and C9 during the late phase of formaldehyde-induced pain were comparable to that of indomethacin. Conclusion: Unlike indomethacin, the tested biuret compounds are able to induce antinociception in both phases of formalin test and could be considered comparable to indomethacin at the selected doses.

  19. Antinociceptive effect of some biuret derivatives on formalin test in mice.

    Science.gov (United States)

    Adibpour, Neda; Poornajjari, Ali; Khodayar, Mohammad Javad; Rezaee, Saeed

    2014-01-01

    The current study was designed to investigate the antinociceptive effects of several biuret derivatives with N, N`-diphenyl, N-phenyl-N`-alkylphenyl, N,N`-bis alkylphenyl, 2-methylquinoline-4-yl, benzo[d]thiazol-2-ylthio and (1-phenyl-1H-tetrazol-5-yl)thio substituents on the formalin-evoked pain in mice. Antinociceptive activity of the nine biurets derivatives were assessed at different doses in mice using formalin test and the results were compared with those of indomethacin(20 mg/kg) and vehicle of the compounds. Area under the pain score curve against time (AUEC) up to 60 minutes was used as the measure of pain behavior. A rather good analgesic effect was seen for most of the tested biuret derivatives. Significant reduction in median AUEC0-5 minutes was observed at the doses of 50 and 25 mg/kg for biurets with either benzyl and 2-methylquinoline-4-yl (C8) or phenylethyl and benzo[d]thiazol-2-ylthio(C9) moieties, respectively(p-valuetested biuret compounds are able to induce antinociception in both phases of formalin test and could be considered comparable to indomethacin at the selected doses.

  20. STRUCTURE – ANTIOXIDANT ACTIVITIES RELATIONSHIP ANALYSIS OF ISOEUGENOL, EUGENOL, VANILIN AND THEIR DERIVATIVES

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    Nur Aini

    2010-06-01

    Full Text Available Structure Activity Relationship (SAR technique between the theoretical parameters and antioxidant activities of isoeugenol, eugenol, vanillin and their derivatives as Mannich reaction products, have been analyzed. Antioxidant activities were examined by oxidation reaction of oleic acid at 60 °C with b-carotene methods, whereas theoretical parameters of the activities were determined by calculating Bonding Dissociation Enthalpy (BDE and net charge of oxygen atom(-OH using AM1 semi empiric methods. The result from both test showed in the following orders: BHT > Mannich product of isoeugenol > isoeugenol > Mannich product of eugenol > eugenol > Mannich product of vanillin > vanillin. The antioxidant activities increase with small the BDE value and high the net charge. Electron donating groups will increase the antioxidants activity with lowering the BDE value and increasing the net charge, while electron-withdrawing groups will decrease antioxidants activity.   Keywords: SAR, antioxidants, Bonding Dissociation Entalphy, eugenol.

  1. Synthesis, structure and antimicrobial evaluation of new 3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl-thiazol-4(5H)-ones

    Science.gov (United States)

    Gautam, Deepika; Chaudhary, R. P.

    2015-01-01

    The reaction of semicarbazide or thiosemicarbazide with 2-arylidene-1-tetralones under alkaline condition affords 3,3a,4,5-tetrahydro-2H-benzo[g]indazole-2-carbo(thio)amides as a mixture of cis and trans diastereoisomers of 3-H and 3a-H. The synthesis of new indazolyl-thiazol-4(5H)-ones from the condensation of cis isomer and α-halo acids is reported. A DFT study along with X-ray single crystal data of a representative compound is presented. All the eight newly synthesised indazolyl-thiazol-4(5H)-ones were screened for their antibacterial and antifungal activities and some compounds have shown promising activities.

  2. In silico study of naphtha [1, 2-d] thiazol-2-amine with adenosine A 2A receptor and its role in antagonism of haloperidol-induced motor impairments in mice.

    Science.gov (United States)

    Luthra, Pratibha Mehta; Prakash, Amresh; Barodia, Sandeep Kumar; Kumari, Rita; Mishra, Chandra Bhushan; Kumar, J B Senthil

    2009-10-09

    Loss of dopaminergic nigrostriatal neurons in the substantia nigra leads to Parkinson's disease (PD). Adenosine A(2A) receptors (A(2A)Rs) have been anticipated as novel therapeutic target for PD. A(2A)Rs potentiate locomotor behavior and are predominantly expressed in striatum. Naphtha [1, 2-d] thiazol-2-amine (NATA), a tricyclic thiazole have been studied as new anti-Parkinsonian compound. AutoDock analysis and pharmacophore study of NATA with known A(2A)R antagonists explicit its efficacy as a possible adenosine receptor antagonist. In vivo pharmacology of NATA showed reduction of haloperidol (HAL)-induced motor impairments in Swiss albino male mice. Relatively elevated levels of dopamine in NATA pre-treated mice are suggestive of its possible role as neuromodulator in PD.

  3. Computational studies on optoelectronic and nonlinear properties of Octaphyrin derivatives

    Science.gov (United States)

    Islam, Nasarul; Lone, Irfan H.

    2017-03-01

    The electronic and nonlinear optical properties of octaphyrin derivatives were studied by employing the DFT/TDFT at CAM-B3LYP/6-311++G (2d, 2p) level of the theory. Thiophene, phenyl, methyl and cyano moieties were substituted on the molecular framework of octaphyrin core, in order to observe the change in optoelectronic and nonlinear response of these systems. The frontier molecular orbital studies and values of electron affinity reveals that the studied compounds are stable against the oxygen and moisture present in air. The calculated ionisation energies, adiabatic electron affinity and reorganization energy values indicate that octaphyrin derivatives can be employed as effective n-type material for Organic Light Emitting Diodes (OLEDs). This character shows an enhancement with the introduction of an electron withdrawing group in the octaphyrin framework. The polarizability and hyperpolarizability values of octaphyrin derivatives demonstrate that they are good candidates for nonlinear optical devices. The nonlinear response of these systems shows enhancement on the introduction of electron donating groups on octaphyrin moiety. However these claims needs further experimental verification.

  4. Computational analysis for antimicrobial active pyrano[2,3-d]pyrimidine derivatives on the basis of theoretical and experimental ground

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    Ajmal R. Bhat

    2016-06-01

    Full Text Available Annulated pyrano[2,3-d]pyrimidine derivatives were synthesized with methoxy, hydroxyl, nitrile and bromine substituents in its skeleton and correlated by electronic effect of substituents on the magnitude of antimicrobial activity. The different electron donating and electron withdrawing substituents of the pyrano[2,3-d]pyrimidine derivatives exerted positive influence on its antimicrobial activity against some Gram positive and Gram negative bacteria such as, Bacillus cereus, Staphylococcus aureus, Klebsiella pneumonia, Pseudomonas aureus and Escherichia coli, respectively. Antibacterial screening revealed that the presence of heteroaryl, cyano and amino groups on pyrano[2,3-d]pyrimidine skeleton increases its penetrating power on bacterial cell wall and becomes more biologically active. All the pyrano[2,3-d]pyrimidine derivatives were characterized by IR, 1H NMR, 13C NMR and mass spectra.

  5. Synthesis and Characterization of Mono- and Bicycle Heterocyclic Derivatives Containing 1, 2,4-Triazole, 1,3,4-Thiadiazine and 1,3-Thiazole Rings

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    Navabeh Nami

    2012-01-01

    Full Text Available Reaction of tartaric acid with thiocarbohydrazide (2 and thiosemicarbazide (6 afforded 1,2-bis(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl-ethane-1,2-diol (3 and 1,2-bis(5-mercapto-4H-1,2,4-triazol-3-yl-ethane-1,2-diol (7. Reaction of compounds 3 and 7 with DMAD (dimethylacety lendi carboxylate and DEAD (diethylacetylendicarboxylate gave 1,2-bis(7-[(z-methoxycarbonylmethylen]-5,6-dihydro-5H-6-one-[1,2,4] riazolo[3,4-b] [1,3,4] thiadiazin-3-yl-ethan-1,2-diol (4, 1,2-bis(7-[(z-ethoxycarbonylmethylen] -5,6-dihydro -5H-6-one-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl-ethan-1,2- diol (5 and 1,2-bis(6-[(z-methoxycarbonylmethylen]-5-oxo-[1,3]thiazolo[2,3-c] [1,2,4]triazol-3-yl-ethan-1,2-diol (8 in good yields.

  6. Synthesis, characterization and biological relevance of some metal (II) complexes with oxygen, nitrogen and oxygen (ONO) donor Schiff base ligand derived from thiazole and 2-hydroxy-1-naphthaldehyde

    Science.gov (United States)

    Nagesh, G. Y.; Mruthyunjayaswamy, B. H. M.

    2015-04-01

    The novel Schiff base ligand 2-((2-hydroxynaphthalen-1-yl)methylene)-N-(4-phenylthiazol-2-yl)hydrazinecarboxamide (L) obtained by the condensation of N-(4-phenylthiazol-2-yl)hydrazinecarboxamide with 2-hydroxy-1-naphthaldehyde and its newly synthesized Cu(II), Co(II), Ni(II), Zn(II) and Cd(II) complexes have been characterized by microanalysis, molar conductance, IR, 1H NMR, ESI-mass, UV-Visible, TGA/DTA, ESR and powder X-ray diffraction data to explicate their structures. The IR results confirmed the tridentate binding of the ligand involving oxygen atom of amide carbonyl, azomethine nitrogen and naphthol oxygen. 1H NMR spectral data of the ligand (L) and its Zn(II) complex agreed well with the proposed structures. Thermogravimetric studies for Cu(II) and Ni(II) complexes indicated the presence of coordinated water molecules and the final product is the metal oxide. In order to appraise the effect of antimicrobial activity of metal ions upon chelation, the newly synthesized ligand and its metal complexes were screened for their antimicrobial activity by minimum inhibitory concentration (MIC) method. The DNA cleavage activities were studied using plasmid DNA pBR322 (Bangal re Genei, Bengaluru, Cat. No 105850) as a target molecule by agarose gel electrophoresis method. The brine shrimp bioassay was also carried out to study the in vitro cytotoxicity properties against Artemia salina. Furthermore, the antioxidant activity were determined in vitro by reduction of 1,1-diphenyl-2-picryl hydrazyl (DPPH). The ligand exhibited better in vitro-antioxidant activity than its metal complexes.

  7. Synthesis, Characterization, Antimicrobial, DNA Cleavage, and In Vitro Cytotoxic Studies of Some Metal Complexes of Schiff Base Ligand Derived from Thiazole and Quinoline Moiety

    Science.gov (United States)

    Yernale, Nagesh Gunvanthrao; Bennikallu Hire Mathada, Mruthyunjayaswamy

    2014-01-01

    A novel Schiff base ligand N-(4-phenylthiazol-2yl)-2-((2-thiaxo-1,2-dihydroquinolin-3-yl)methylene)hydrazinecarboxamide (L) obtained by the condensation of N-(4-phenylthiazol-2-yl)hydrazinecarboxamide with 2-thioxo-1,2-dihydroquinoline-3-carbaldehyde and its newly synthesized Cu(II), Co(II), Ni(II), and Zn(II) complexes have been characterized by elemental analysis and various spectral studies like FT-IR, 1H NMR, ESI mass, UV-Visible, ESR, TGA/DTA, and powder X-ray diffraction studies. The Schiff base ligand (L) behaves as tridentate ONS donor and forms the complexes of type [ML(Cl)2] with square pyramidal geometry. The Schiff base ligand (L) and its metal complexes have been screened in vitro for their antibacterial and antifungal activities by minimum inhibitory concentration (MIC) method. The DNA cleavage activity of ligand and its metal complexes were studied using plasmid DNA pBR322 as a target molecule by gel electrophoresis method. The brine shrimp bioassay was also carried out to study the in vitro cytotoxicity properties for the ligand and its metal complexes against Artemia salina. The results showed that the biological activities of the ligand were found to be increased on complexation. PMID:24729778

  8. Density Functional Theory (DFT Study of Edaravone Derivatives as Antioxidants

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    Walace G. Leal

    2012-06-01

    Full Text Available Quantum chemical calculations at the B3LYP/6–31G* level of theory were employed for the structure-activity relationship and prediction of the antioxidant activity of edaravone and structurally related derivatives using energy (E, ionization potential (IP, bond dissociation energy (BDE, and stabilization energies (∆Eiso. Spin density calculations were also performed for the proposed antioxidant activity mechanism. The electron abstraction is related to electron-donating groups (EDG at position 3, decreasing the IP when compared to substitution at position 4. The hydrogen abstraction is related to electron-withdrawing groups (EDG at position 4, decreasing the BDECH when compared to other substitutions, resulting in a better antioxidant activity. The unpaired electron formed by the hydrogen abstraction from the C–H group of the pyrazole ring is localized at 2, 4, and 6 positions. The highest scavenging activity prediction is related to the lowest contribution at the carbon atom. The likely mechanism is related to hydrogen transfer. It was found that antioxidant activity depends on the presence of EDG at the C2 and C4 positions and there is a correlation between IP and BDE. Our results identified three different classes of new derivatives more potent than edaravone.

  9. Quinone Derivatives for Lithium-Ion Batteries: First-Principles Density Functional Theory Modeling

    Science.gov (United States)

    Jang, Seung Soon; Kim, Ki Chul; Liu, Tianyuan; Lee, Seung Woo

    The Li binding thermodynamics and redox potentials of seven different quinone derivatives are investigated as positive electrode candidates for lithium-ion batteries. First, using the density functional theory (DFT) calculations on the interactions between the quinone derivatives and Li ions, it is found that Li ions are dominantly bound with carbonyl groups of the molecules. Second, it is revealed that the redox chemistry of the quinone derivatives can be tuned by the modification of their chemical structures. Further DFT-based investigations on the redox potentials of the Li-bound quinone derivatives provide an insight on the change in their redox chemistry during the discharging processes. The redox potential and charge capacity are improved by modifying the quinone derivatives with electron-withdrawing carboxylic groups. Through this study, it is also found that the cathodic activity of a quinone derivative during the discharging processes strongly relies on the solvation free energy effect as well as the number of available carbonyl groups for further Li binding. To the best of our knowledge, the changes in the redox potential of the redox-active molecules during the discharging processes is reported for the first time.

  10. Electronic and photophysical properties of 2-(2′-hydroxyphenyl)benzoxazole and its derivatives enhancing in the excited-state intramolecular proton transfer processes: A TD-DFT study on substitution effect

    Energy Technology Data Exchange (ETDEWEB)

    Daengngern, Rathawat; Kungwan, Nawee, E-mail: naweekung@gmail.com

    2015-11-15

    The effect of electron donating and withdrawing substituents on the enol absorption and keto emission spectra of 2-(2′-hydroxyphenyl)benzoxazole (HBO) and its derivatives has been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. The enol absorption spectra of HBO were simulated by using five different DFTs with various exchange-correlation functions to validate a suitable functional prior to being further used as a method of choice to study the effect of substituents on the spectral characteristics of HBO derivatives. The popular B3LYP (Becke, three-parameter, Lee–Yang–Parr) exchange-correlation functional is found to provide the best desirable result in predicting the absorption spectrum close to experimental data. In the ground state, enol forms of HBO and its derivatives are more stable than those of keto forms, while in the first lowest excited state, keto forms are found to be more stable than their enol forms. Overall, simulated absorption and emission spectra of HBO and its derivatives from TD-B3LYP calculations are in good agreement with the experimental data. For enol, absorption maxima of HBO derivatives having electron-withdrawing groups are red-shift corresponding to their lower HOMO–LUMO energy gaps compared to that of HBO. For keto emission, HBO having electron donating groups (m-MeHBO and MHBO) and withdrawing group (CNHBO) at 4′-position on the phenol fragment as well as electron donating groups (HBOMe and HBOM) at 6-position on the benzoxazole fragment make the position of keto emission peak shift to shorter wavelength (blue-shift). However, HBO derivatives with electron withdrawing groups (HBOF, HBOCl, HBOA and HBOE) at 6-position give redshifted emission compared to the parent compound (HBO). The type of substituent on both 4′- and 6-positions certainly has a pronounced effect on the absorption and emission spectra of HBO derivatives. - Highlights: • Simulated spectra

  11. 2-((E)-(6-fluorobenzo[d]thiazol-2-ylimino) methyl)-4-chlorophenol; synthesis, characterization, crystal structure, Hirshfeld surface analysis and BSA binding studies

    Science.gov (United States)

    Kumar, Savithri; Basappa Chidananda, Vasantha Kumar; Hosakere Doddarevanna, Revanasiddappa; Hamse Kameshwar, Vivek; Kaur, Manpreet; Jasinski, Jerry P.

    2017-08-01

    A new imine-based molecule 2-((E)-(6-fluorobenzo[d]thiazol-2-ylimino) methyl)-4-chlorophenol (FBt) was synthesized by microwave and conventional method. It was structurally characterized by spectral techniques (NMR, FT-IR, LC-MS and electronic absorption), elemental analysis and single-crystal X-ray diffraction methods. Hirshfeld surface analysis was employed to ensure the existence of intermolecular interactions in FBt structure. A preliminary in vitro susceptibility test against two pathogenic fungi with respect to standard has shown that the ligand is proved to be a potent antifungal agent. Since the carrying of a drug by BSA may effect on its structure and action, the investigation on the interaction between model protein BSA and FBt was carried out by employing UV-Vis and fluorescence spectroscopy. The characteristics of the binding, i.e., binding constant, number of binding sites, and nature of binding were determined. Besides, the Förster's parameters associated with the binding process were calculated. Molecular docking was also carried on interaction study of the FBt with BSA.

  12. A Thiazole Coumarin (TC) Turn-On Fluorescence Probe for AT-Base Pair Detection and Multipurpose Applications in Different Biological Systems

    Science.gov (United States)

    Narayanaswamy, Nagarjun; Kumar, Manoj; Das, Sadhan; Sharma, Rahul; Samanta, Pralok K.; Pati, Swapan K.; Dhar, Suman K.; Kundu, Tapas K.; Govindaraju, T.

    2014-09-01

    Sequence-specific recognition of DNA by small turn-on fluorescence probes is a promising tool for bioimaging, bioanalytical and biomedical applications. Here, the authors report a novel cell-permeable and red fluorescent hemicyanine-based thiazole coumarin (TC) probe for DNA recognition, nuclear staining and cell cycle analysis. TC exhibited strong fluorescence enhancement in the presence of DNA containing AT-base pairs, but did not fluoresce with GC sequences, single-stranded DNA, RNA and proteins. The fluorescence staining of HeLa S3 and HEK 293 cells by TC followed by DNase and RNase digestion studies depicted the selective staining of DNA in the nucleus over the cytoplasmic region. Fluorescence-activated cell sorting (FACS) analysis by flow cytometry demonstrated the potential application of TC in cell cycle analysis in HEK 293 cells. Metaphase chromosome and malaria parasite DNA imaging studies further confirmed the in vivo diagnostic and therapeutic applications of probe TC. Probe TC may find multiple applications in fluorescence spectroscopy, diagnostics, bioimaging and molecular and cell biology.

  13. Synthesis of Schiff bases of naphtha[1,2-d]thiazol-2-amine and metal complexes of 2-(2'-hydroxy)benzylideneaminonaphthothiazole as potential antimicrobial agents.

    Science.gov (United States)

    Azam, Faizul; Singh, Satendra; Khokhra, Sukhbir Lal; Prakash, Om

    2007-06-01

    A series of 2-benzylideneaminonaphthothiazoles were designed and synthesized incorporating the lipophilic naphthalene ring to render them more capable of penetrating various biomembranes. Schiff bases were synthesized by the reaction of naphtha[1,2-d]thiazol-2-amine with various substituted aromatic aldehydes. 2-(2'-Hydroxy)benzylideneaminonaphthothiazole was converted to its Co(II), Ni(II) and Cu(II) metal complexes upon treatment with metal salts in ethanol. All the compounds were evaluated for their antibacterial activities by paper disc diffusion method with Gram positive Staphylococcus aureus and Staphylococcus epidermidis and Gram negative Escherichia coli and Pseudomonas aeruginosa bacteria. The minimum inhibitory concentrations of all the Schiff bases and metal complexes were determined by agar streak dilution method. All the compounds moderately inhibited the growth of Gram positive and Gram negative bacteria. In the present study among all Schiff bases 2-(2'-hydroxy)benzylideneaminonaphthothiazole showed maximum inhibitory activity and among metal complexes Cu(II) metal complex was found to be most potent. The results obtained validate the hypothesis that Schiff bases having substitution with halogens, hydroxyl group and nitro group at phenyl ring are required for the antibacterial activity while methoxy group at different positions in the aromatic ring has minimal role in the inhibitory activity. The results also indicated that the metal complexes are better antibacterial agents as compared to the Schiff bases.

  14. Bistratamides M and N, Oxazole-Thiazole Containing Cyclic Hexapeptides Isolated from Lissoclinum bistratum Interaction of Zinc (II with Bistratamide K

    Directory of Open Access Journals (Sweden)

    Carlos Urda

    2017-07-01

    Full Text Available Two novel oxazole-thiazole containing cyclic hexapeptides, bistratamides M (1 and N (2 have been isolated from the marine ascidian Lissoclinum bistratum (L. bistratum collected in Raja Ampat (Papua Bar, Indonesia. The planar structure of 1 and 2 was assigned on the basis of extensive 1D and 2D NMR spectroscopy and mass spectrometry. The absolute configuration of the amino acid residues in 1 and 2 was determined by the application of the Marfey’s and advanced Marfey’s methods after ozonolysis followed by acid-catalyzed hydrolysis. The interaction between zinc (II and the naturally known bistratamide K (3, a cyclic hexapeptide isolated from a different specimen of Lissoclinum bistratum, was monitored by 1H and 13C NMR. The results obtained are consistent with the proposal that these peptides are biosynthesized for binding to metal ions. Compounds 1 and 2 display moderate cytotoxicity against four human tumor cell lines with GI50 values in the micromolar range.

  15. C9/12Ribbon-Like Structures in Hybrid Peptides Alternating α- and Thiazole-Based γ-Amino Acids.

    Science.gov (United States)

    Bonnel, Clément; Legrand, Baptiste; Simon, Matthieu; Martinez, Jean; Bantignies, Jean-Louis; Kang, Young Kee; Wenger, Emmanuel; Hoh, Francois; Masurier, Nicolas; Maillard, Ludovic T

    2017-12-11

    According to their restricted conformational freedom, heterocyclic γ-amino acids are usually considered to be related to Z-vinylogous γ-amino acids. In this context, oligomers alternating α-amino acids and thiazole-based γ-amino acids (ATCs) were expected to fold into a canonical 12-helical shape as described for α/γ-hybrid peptides composed of cis-α/β-unsaturated γ-amino acids. However, through a combination of X-ray crystallography, NMR spectroscopy, FTIR experiments, and DFT calculations, it was determined that the folding behavior of ATC-containing hybrid peptides is much more complex. The homochiral α/(S)-ATC sequences were unable to adopt a stable conformation, whereas the heterochiral α/(R)-ATC peptides displayed novel ribbon structures stabilized by unusual C 9/12 -bifurcated hydrogen bonds. These ribbon structures could be considered as a succession of pre-organized γ/α dipeptides and may provide the basis for designing original α-helix mimics. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Optical and electrochemical characteristics of Ir(III) complexes with metalated 4-(4-bromophenyl)-2-methyl-1,3-thiazole and isocyanide, ethylenediamine, and diethyldithiocarbamate ligands

    Science.gov (United States)

    Katlenok, E. A.; Kinzhalov, M. A.; Eremina, A. A.; Balashev, K. P.

    2017-05-01

    The influence of donor-acceptor properties of tert-butyl-, 2.6-dimethylphenyl-, and 4-bromophenyl-isocyanides (BuNC, XylNC, BpNC), ethylenediamine (En), and diethyldithiocarbamate ions (Dtc-) on the 1H and 13C NMR, IR, optical, and electrochemical characteristics of Ir(III) complexes with metalated 4-(4-bromophenyl)-2-methyl-1,3-thiazole is studied. Enhancement of the donor properties of BpNC, XylNC, BuNC, En, and Dtc- ligands leads to a bathochromic shift of metal-to-ligand charge transfer (MLCT) bands and to a decrease in the difference between the one-electron oxidation and reduction potentials of complexes. The bathochromic shift of the low-temperature phosphorescence of complexes in frozen (77 K) solutions with increasing donor properties of BpNC, XylNC, BuNC, En, and Dtc-ligands is caused by a decrease in the admixture of MLCT to the intraligand excited state of {Ir(bptz)2}. Quenching of the phosphorescence of complexes in liquid solutions is attributed to the thermally-induced population of excited d- d* states with subsequent nonradiative deactivation.

  17. Carcinogenic effects of N-nitroso-3-(substituted phenylimino)-indolin-2-one derivatives.

    Science.gov (United States)

    Kumarasamy, Murali; Theivendren, Panneerselvam; Govindarajan, Rousso; Franzblau, Scott G; Ramalingam, Kirthiga

    2012-07-01

    A novel series of N-nitroso-3-(substituted phenylimino)-indolin-2-one 3a-h was synthesized and tested for carcinogenic effects. The synthesized pyrazole derivatives' chemical structures were proved by means of their infra red (IR), proton nuclear magnetic resonance ((1)H-NMR), and mass,and confirmed by elemental analyses. The carcinogenic activity was assessed by 3-(4,5dimethyl thiazole-2yl)-2,5-diphenyltetrazoliumbromide (MTT) cell-viability assay. The results show that most of the synthesized compounds exhibit significant carcinogenic activities. Among the synthesized compounds, N-nitroso-3-(2,4-dinitrophenylimino)-indolin-2-one 3h exhibited the most potent carcinogenic activity. The structure-activity relationship (SAR) studies show that the nature as well as the position of the amine are important for deciding the activity profile of the indolin-2-one derivatives, which reiterates the need for further experimental investigations.

  18. Synthesis, structure characterization, in vitro and in silico biological evaluation of a new series of thiazole nucleus integrated with pyrazoline scaffolds

    Science.gov (United States)

    Sadashiva, Rajitha; Naral, Damodara; Kudva, Jyothi; Madan Kumar, S.; Byrappa, K.; Mohammed Shafeeulla, R.; Kumsi, Manjunatha

    2017-10-01

    In the current study, a series of 2,4-disubstituted-1,3-thiazoles linked with pyrazoline scaffolds 3a-o were rationally designed and synthesized. The structures of the title compounds were elucidated by spectroscopic data (UV-Vis, IR, NMR and Mass spectra) and elemental analysis. Single crystal X-Ray diffraction studies revealed that, the compounds 3i and 3k crystallized in monoclinic crystal system with P21/n space group and Z = 4. The molecules 3i and 3k were connected with intermolecular hydrogen bonds N2-H2 … O1, N3sbnd H3 … Cl1 and short contacts (Csbnd H … π and Csbnd Cl … π). Intramolecular hydrogen bonds, N3sbnd H3 … N5 and C5sbnd H5 ….N1 were also existed. The compounds were evaluated for their anticancer activity against A549 and MCF-7 human cancer cell lines and in vitro antimicrobial activity against pathogenic microbial strains. The compounds bearing chloro atom at the para position of phenyl ring A like 3f, 3j and 3k with the IC50: 7.5, 5.0 and 5.0 μM respectively, exhibited better activity than standard drug Cisplatin (IC50: 10.0 μM). In addition, the compounds 3a, 3f, 3j and 3l have exhibited the similar antimicrobial activity as that of standard drug Ciprofloxacin and Fluconazole. Furthermore, to support the biological potency of the compounds, in silico molecular docking studies were carried out against the E. coli MurB (PDB code: pdb:2MBR)

  19. Highly efficient non-doped blue organic light emitting devices based on anthracene–pyridine derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Haykir, Gulcin; Tekin, Emine; Atalar, Taner; Türksoy, Figen

    2013-12-02

    Four different 2-(10-aryl)anthracen-9-yl)pyridine derivatives 5a–d were synthesized via the Suzuki cross-coupling reaction. Photo-physical characteristics of these materials having strong electron donating or electron withdrawing groups were explored. Multilayer small molecule organic light emitting diodes without any dopant were fabricated in the following sequence: Indium tin oxide/4,4′-bis(N-(1-naphthyl)-N-phenylamino)biphenyl (50 nm)/5a–d (30 nm)/4,7-diphenyl-1,10-phenanthroline (30 nm)/LiF/Al. The electroluminescent property of the device fabricated with 5d as an emitter exhibited a high external quantum efficiency of 3.80% (at around 1 mA/cm{sup 2}) with Commission Internationale De L'Eclairage coordinates of (0.14, 0.25). - Highlights: • Synthesis and characterization of 2-(10-aryl)anthracen-9-yl)pyridine derivatives • Thermal, photophysical and electrochemical properties of anthracene derivatives • Emitters from blue to greenish blue for organic light emitting device applications • Organic light emitting device fabrication and characterization of 2-(10-aryl)anthracen-9-yl)pyridine derivatives.

  20. Investigation of the Redox Chemistry of Anthraquinone Derivatives Using Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Bachman, Jonathan E.; Curtiss, Larry A.; Assary, Rajeev S.

    2014-09-25

    Application of density functional calculations to compute electrochemical properties such as redox windows, effect of substitution by electron donating and electron withdrawing groups on redox windows, and solvation free energies for ~50 anthraquinone (AQ) derivatives are presented because of their potential as anolytes in all-organic redox flow batteries. Computations suggest that lithium ions can increase (by ~0.4 V) the reduction potential of anthraquinone due to the lithium ion pairing by forming a Lewis base-Lewis acid complex. To design new redox active species, the substitution by electron donating groups are essential to improve the reduction window of AQ with adequate oxidative stability. For instance, a complete methylation of AQ can improve its reduction window by ~0.4 V. The quantum chemical studies of the ~50 AQ derivatives are used to derive a relationship that connects the computed LUMO energy and the reduction potential that can be applied as a descriptor for screening thousands of AQ derivatives. Our computations also suggest that incorporating oxy-methyl dioxolane substituents in the AQ framework can increase its interaction with non-aqueous solvent and improve its solubility. Thermochemical calculations for likely bond breaking decomposition reactions of un-substituted AQ anions suggest that the dianions are relatively stable in the solution. These studies provide ideal platform to perform further combined experimental and theoretical studies to understand the electrochemical reversibility and solubility of new quinone molecules as energy storage materials.

  1. Synthesis, characterization, and antifungal property of starch derivatives modified with quaternary phosphonium salts.

    Science.gov (United States)

    Tan, Wenqiang; Li, Qing; Wei, Lijie; Wang, Ping; Gao, Zhenpeng; Chen, Yuan; Dong, Fang; Guo, Zhanyong

    2017-07-01

    Four novel starch derivatives modified with quaternary phosphonium salts were designed and successfully synthesized, including trimethylphosphonium acetyl starch chloride, tributylphosphonium acetyl starch chloride, tricyclohexylphosphonium acetyl starch chloride, triphenylphosphonium acetyl starch chloride, and characterized by FTIR, UV, (1)H NMR, (13)C NMR, and (31)P NMR spectra. Their antifungal activities against four kinds of phytopathogens were evaluated using the radial growth assay and minimum inhibitory concentration procedure. The fungicidal assessment revealed that the synthesized starch derivatives had superior antifungal activity compared with starch. Especially, the inhibitory indices of triphenylphosphonium acetyl starch chloride against these four kinds of plant pathogens were higher than 70% at 1.0mg/mL. The results indicated that quaternary phosphonium groups should be high-efficiency antifungal function groups, and meanwhile longer alkyl chain lengths or the stronger electron-withdrawing groups were responsible for enhanced antifungal versatility and efficacy. The cytotoxicity of starch and starch derivatives bearing quaternary phosphonium salts was evaluated in vitro on HEK-293T cells. As novel quaternary phosphonium functionalized starch derivatives could be prepared efficiently and exhibited superduper antifungal activity, this synthetic strategy might provide an effective way and notion to prepare novel antifungal biomaterials. Copyright © 2017. Published by Elsevier B.V.

  2. Synthesis and Characterization of Some New Bis-Pyrazolyl-Thiazoles Incorporating the Thiophene Moiety as Potent Anti-Tumor Agents

    Directory of Open Access Journals (Sweden)

    Sobhi M. Gomha

    2016-09-01

    Full Text Available A new series of 1,4-bis(1-(5-(aryldiazenylthiazol-2-yl-5-(thiophen-2-yl-4,5-dihydro-1H-pyrazol-3-ylbenzenes 3a–i were synthesized via reaction of 5,5′-(1,4-phenylenebis(3-(thiophen-2-yl-4,5-dihydro-1H-pyrazole-1-carbothioamide (1 with hydrazonoyl halides 2a–i. In addition, reaction of 1 with ethyl chloroacetate afforded bis-thiazolone derivative 8 as the end product. Reaction of compound 8 with methyl glyoxalate gave bis-thiazolone derivative 10. The structures of the newly synthesized compounds were established on the basis of spectroscopic evidences and their alternative syntheses. All the synthesized compounds were evaluated for their anti-tumor activities against hepatocellular carcinoma (HepG2 cell lines, and the results revealed promising activities of compounds 3g, 5e, 3e, 10, 5f, 3i, and 3f with IC50 equal 1.37 ± 0.15, 1.41 ± 0.17, 1.62 ± 0.20, 1.86 ± 0.20, 1.93 ± 0.08, 2.03 ± 0.25, and 2.09 ± 0.19 μM, respectively.

  3. Optimization of thiazole analogues of resveratrol for induction of NAD(P)H:quinone reductase 1 (QR1).

    Science.gov (United States)

    Mayhoub, Abdelrahman S; Marler, Laura; Kondratyuk, Tamara P; Park, Eun-Jung; Pezzuto, John M; Cushman, Mark

    2012-12-15

    NAD(P)H:quinone reductase 1 (QR1) belongs to a class of enzymes called cytoprotective enzymes. It exhibits its cancer protective activity mainly by inhibiting the formation of intracellular semiquinone radicals, and by generating α-tocopherolhydroquinone, which acts as a free radical scavenger. It is therefore believed that QR1 inducers can act as cancer chemopreventive agents. Resveratrol (1) is a naturally occurring stilbene derivative that requires a concentration of 21 μM to double QR1 activity (CD = 21 μM). The stilbene double bond of resveratrol was replaced with a thiadiazole ring and the phenols were eliminated to provide a more potent and selective derivative 2 (CD = 2.1 μM). Optimizing the substitution pattern of the two phenyl rings and the central heterocyclic linker led to a highly potent and selective QR1 inducer 9o with a CD value of 0.087 μM. Copyright © 2012 Elsevier Ltd. All rights reserved.

  4. Preparation and Characterization of Novel Cationic Chitosan Derivatives Bearing Quaternary Ammonium and Phosphonium Salts and Assessment of Their Antifungal Properties.

    Science.gov (United States)

    Tan, Wenqiang; Li, Qing; Dong, Fang; Chen, Qiuhong; Guo, Zhanyong

    2017-08-31

    Chitosan is an abundant and renewable polysaccharide, its derivatives exhibit attractive bioactivities and the wide applications in various biomedical fields. In this paper, two novel cationic chitosan derivatives modified with quaternary phosphonium salts were successfully synthesized via trimethylation, chloride acetylation, and quaternization with tricyclohexylphosphine and triphenylphosphine. The structures and properties of synthesized products in the reactions were characterized by FTIR spectroscopy, ¹H-NMR, (31)P-NMR, elemental and thermogravimetric analysis. The antifungal activities of chitosan derivatives against four kinds of phytopathogens, including Phomopsis asparagi, Watermelon fusarium, Colletotrichum lagenarium, and Fusarium oxysporum were tested using the radial growth assay in vitro. The results revealed that the synthesized cationic chitosan derivatives showed significantly improved antifungal efficiency compared to chitosan. It was reasonably suggested that quaternary phosphonium groups enabled the obviously stronger antifungal activity of the synthesized chitosans. Especially, the triphenylphosphonium-functionalized chitosan derivative inhibited the growth of Phomopsis asparagi most effectively, with inhibitory indices of about 80% at 0.5 mg/mL. Moreover, the data demonstrated that the substituted groups with stronger electron-withdrawing ability relatively possessed greater antifungal activity. The results suggest the possibility that cationic chitosan derivatives bearing quaternary phosphonium salts could be effectively employed as novel antifungal biomaterials for application in the field of agriculture.

  5. Preparation and Characterization of Novel Cationic Chitosan Derivatives Bearing Quaternary Ammonium and Phosphonium Salts and Assessment of Their Antifungal Properties

    Directory of Open Access Journals (Sweden)

    Wenqiang Tan

    2017-08-01

    Full Text Available Chitosan is an abundant and renewable polysaccharide, its derivatives exhibit attractive bioactivities and the wide applications in various biomedical fields. In this paper, two novel cationic chitosan derivatives modified with quaternary phosphonium salts were successfully synthesized via trimethylation, chloride acetylation, and quaternization with tricyclohexylphosphine and triphenylphosphine. The structures and properties of synthesized products in the reactions were characterized by FTIR spectroscopy, 1H-NMR, 31P-NMR, elemental and thermogravimetric analysis. The antifungal activities of chitosan derivatives against four kinds of phytopathogens, including Phomopsis asparagi, Watermelon fusarium, Colletotrichum lagenarium, and Fusarium oxysporum were tested using the radial growth assay in vitro. The results revealed that the synthesized cationic chitosan derivatives showed significantly improved antifungal efficiency compared to chitosan. It was reasonably suggested that quaternary phosphonium groups enabled the obviously stronger antifungal activity of the synthesized chitosans. Especially, the triphenylphosphonium-functionalized chitosan derivative inhibited the growth of Phomopsis asparagi most effectively, with inhibitory indices of about 80% at 0.5 mg/mL. Moreover, the data demonstrated that the substituted groups with stronger electron-withdrawing ability relatively possessed greater antifungal activity. The results suggest the possibility that cationic chitosan derivatives bearing quaternary phosphonium salts could be effectively employed as novel antifungal biomaterials for application in the field of agriculture.

  6. N-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]- N'-pyridin-2-ylmethylene-chloro-acetic acid hydrazide: Synthesis and configurational assignment based on X-ray, 1H, and 13C NMR and theoretical calculations

    Science.gov (United States)

    Demir, Sibel; Dinçer, Muharrem; Çukurovali, Alaaddin; Yılmaz, Ibrahim

    2017-11-01

    In this study, quantum chemical calculations based on the density functional theory have been carried out to examine the effects of N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]- N'-pyridin-2-ylmethylene- chloro-acetic acid hydrazide. The calculated values are compared with the experimental data available for these molecules as a mean of validation of our proposed chemistry model. Aided by normal coordinate analysis and potential energy distributions, a confident vibrational assignment of all fundamentals is proposed herein. Additional support is given by 1H and 13C NMR spectra recorded with the sample dissolved in CDCl3 and by predicted chemical shifts at the B3LYP/6-31G( d)/6-311G+( d) levels obtained using the gauge-invariant atomic orbital method. The calculated HOMO and LUMO energies also confirm that the charge transfer occurs within the molecule. Thiazole-based compounds are potential storehouse for exploiting CH···O and CH···N hydrogen bonding interactions for molecular self-assembly.

  7. Synthesis, Docking and Acetylcholinesterase Inhibitory Assessment of 2-(2-(4-Benzylpiperazin-1-YlEthylIsoindoline-1,3-Dione Derivatives with Potential Anti-Alzheimer Effects

    Directory of Open Access Journals (Sweden)

    Ahmad Mohammadi-Farani

    2013-06-01

    Full Text Available Background:Alzheimer’s disease (AD as neurodegenerative disorder, is the most common form of dementia accounting for about 50-60% of the overall cases of dementia among persons over 65 years of age. Low acetylcholine (ACh concentration in hippocampus and cortex areas of the brain is one of the main reasons for this disease. In recent years, acetylcholinesterase (AChE inhibitors like donepezil with prevention of acetylcholine hydrolysis can enhance the duration of action of acetylcholine in synaptic cleft and improve the dementia associated with Alzheimer’s disease.Results:Design, synthesis and assessment of anticholinesterase activity of 2-(2-(4-Benzylpiperazin-1-ylethylisoindoline-1,3-dione derivatives showed prepared compounds can function as potential acetylcholinesterase inhibitor. Among 12 synthesized derivatives, compound 4a with ortho chlorine moiety as electron withdrawing group exhibited the highest potency in these series (IC50 = 0.91 ± 0.045 μM compared to donepezil (IC50 = 0.14 ± 0.03 μM. The results of the enzyme inhibition test (Ellman test showed that electron withdrawing groups like Cl, F and NO2 can render the best effect at position ortho and para of the phenyl ring. But compound 4g with methoxy group at position 3(meta afforded a favorable potency (IC50 = 5.5 ± 0.7 μM. Furthermore, docking study confirmed a same binding mode like donepezil for compound 4a.Conclusions:Synthesized compounds 4a-4l could be proposed as potential anticholinesterase agents.

  8. New α-Methylene-γ-Butyrolactone Derivatives as Potential Fungicidal Agents: Design, Synthesis and Antifungal Activities.

    Science.gov (United States)

    Wu, Yongling; Wang, Delong; Gao, Yanqing; Feng, Juntao; Zhang, Xing

    2016-01-22

    In consideration of the fact that the α-methylene-γ-butyrolactone moiety is a major bio-functional group in the structure of carabrone and possesses some agricultural biological activity, forty-six new ester and six new ether derivatives containing α-methylene-γ-butyrolactone moieties were synthesized, and their fungicidal activities against Colletotrichum lagenarium and Botrytis cinerea were investigated. Most of the synthesized compounds showed moderate to significant fungicidal activity. Among them, halogen atom-containing derivatives showed better activity than others, especially compounds 6a,d which exhibited excellent fungicidal activity against C. lagenarium, with IC50 values of 7.68 and 8.17 μM. The structure-activity relationship (SAR) analysis indicated that ester derivatives with electron-withdrawing groups on the benzene ring showed better fungicidal activity than those with electron-donating groups. A quantitative structure-activity relationship (QSAR) model (R² = 0.9824, F = 203.01, S² = 0.0083) was obtained through the heuristic method. The built model revealed a strong correlation of fungicidal activity against C. lagenarium with the molecular structures of these compounds. These results are expected to prove helpful in the design and exploration of low toxicity and high efficiency α-methylene-γ-butyrolactone-based fungicides.

  9. New α-Methylene-γ-Butyrolactone Derivatives as Potential Fungicidal Agents: Design, Synthesis and Antifungal Activities

    Directory of Open Access Journals (Sweden)

    Yongling Wu

    2016-01-01

    Full Text Available In consideration of the fact that the α-methylene-γ-butyrolactone moiety is a major bio-functional group in the structure of carabrone and possesses some agricultural biological activity, forty-six new ester and six new ether derivatives containing α-methylene-γ-butyrolactone moieties were synthesized, and their fungicidal activities against Colletotrichum lagenarium and Botrytis cinerea were investigated. Most of the synthesized compounds showed moderate to significant fungicidal activity. Among them, halogen atom-containing derivatives showed better activity than others, especially compounds 6a,d which exhibited excellent fungicidal activity against C. lagenarium, with IC50 values of 7.68 and 8.17 μM. The structure-activity relationship (SAR analysis indicated that ester derivatives with electron-withdrawing groups on the benzene ring showed better fungicidal activity than those with electron-donating groups. A quantitative structure-activity relationship (QSAR model (R2 = 0.9824, F = 203.01, S2 = 0.0083 was obtained through the heuristic method. The built model revealed a strong correlation of fungicidal activity against C. lagenarium with the molecular structures of these compounds. These results are expected to prove helpful in the design and exploration of low toxicity and high efficiency α-methylene-γ-butyrolactone-based fungicides.

  10. Design, synthesis of novel chitosan derivatives bearing quaternary phosphonium salts and evaluation of antifungal activity.

    Science.gov (United States)

    Tan, Wenqiang; Zhang, Jingjing; Luan, Fang; Wei, Lijie; Chen, Yuan; Dong, Fang; Li, Qing; Guo, Zhanyong

    2017-09-01

    Two novel chitosan derivatives modified with quaternary phosphonium salts were successfully synthesized, including tricyclohexylphosphonium acetyl chitosan chloride (TCPACSC) and triphenylphosphonium acetyl chitosan chloride (TPPACSC), and characterized by FTIR, (1)H NMR, and (13)C NMR spectra. The degree of substitution was also calculated by elemental analysis results. Their antifungal activities against Colletotrichum lagenarium, Watermelon fusarium, and Fusarium oxysporum were investigated in vitro using the radial growth assay, minimal inhibitory concentration, and minimum bactericidal concentration assay. The fungicidal assessment revealed that the synthesized chitosan derivatives had superior antifungal activity compared with chitosan. Especially, TPPACSC exhibited the best antifungal property with inhibitory indices of over 75% at 1.0mg/mL. The results obviously showed that quaternary phosphonium groups could effectively enhance antifungal activity of the synthesized chitosan derivatives. Meanwhile, it was also found that their antifungal activity was influenced by electron-withdrawing ability of the quaternary phosphonium salts. The synthetic strategy described here could be utilized for the development of chitosan as antifungal biomaterials. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Synthesis and biological activities of piperazine derivatives as antimicrobial and antifungal agents

    Directory of Open Access Journals (Sweden)

    Hemant R. Suryavanshi

    2017-08-01

    Full Text Available Apart from thiazole, benzimidazole, and tetrazole family, some of the piperazine analogs also show significant pharmacophoric activities. The synthesis of piperazine through intermediate 3 occurred via coupling of substituted benzenethiol with chloro-nitrobenzene. The nitro group of the isolated intermediate was reduced via an iron-acetic acid system. The aniline intermediate was cyclized with bis(2-chloroethylamine hydrochloride to obtain piperazine moiety. The synthesized substituted piperazine derivatives were screened for antibacterial and antifungal activities. The antibacterial activity was tested against Staphylococcus aureus, Streptomyces epidermidis, Pseudomonas aeruginosa and Escherichia coli, and antifungal activity was tested against Candida albicans, Aspergillus niger, Aspergillus flavus and Aspergillus fumigatus. As a result, many of the synthesized compounds showed significant antimicrobial and antifungal properties.

  12. Novel selective thiazoleacetic acids as CRTH2 antagonists developed from in silico derived hits. Part 1

    DEFF Research Database (Denmark)

    Rist, Oystein; Grimstrup, Marie; Receveur, Jean-Marie

    2009-01-01

    Structure-activity relationships of three related series of 4-phenylthiazol-5-ylacetic acids, derived from two hits emanating from a focused library obtained by in silico screening, have been explored as CRTH2 (chemoattractant receptor-homologous molecule expressed on Th2 cells) antagonists....... Several compounds with double digit nanomolar binding affinity and full antagonistic efficacy for human CRTH2 receptor were obtained in all subclasses. The most potent compound was [2-(4-chloro-benzyl)-4-(4-phenoxy-phenyl)-thiazol-5-yl]acetic acid having an binding affinity of 3.7nM and functional...... antagonistic effect of 66nM in a BRET and 12nM in a cAMP assay with no functional activity for the other PGD2 DP receptor (27muM in cAMP)....

  13. Secondary Metabolites from the Deep-Sea Derived Fungus Acaromyces ingoldii FS121

    Directory of Open Access Journals (Sweden)

    Xiao-Wei Gao

    2016-03-01

    Full Text Available Activity-guided isolation of the fermentation broth of the deep-sea derived fungus Acaromyces ingoldii FS121, which was obtained from the China South Sea, yielded a new naphtha-[2,3-b]pyrandione analogue, acaromycin A (1 and a new thiazole analogue, acaromyester A (2, as well as the known compound (+-cryptosporin (3. Their structures, including absolute configurations, were determined by extensive spectroscopic analysis and electronic circular dichroism (ECD spectra. Compounds 1–3 were evaluated for in vitro growth inhibitory activities against four tumor cell lines (MCF-7, NCI-H460, SF-268 and HepG-2, wherein compounds 1 and 3 exhibited considerable growth inhibitory effects, with IC50 values less than 10 µM.

  14. Design and synthesis of Quinazolinone, Benzothiazole derivatives bearing guanidinopropanoic acid moiety and their Schiff bases as cytotoxic and antimicrobial agents

    Directory of Open Access Journals (Sweden)

    Palani Venkatesh

    2016-09-01

    Full Text Available Two series of Benzothiazole, Quinazolinone derivatives bearing guanidinopropanoic acid (38 compounds including 27 intermediates and one series of Schiff base derivatives (14 compounds were synthesized, characterized then evaluated for their cytotoxicity against human cervix cell line (HeLa by MTT assay; antimicrobial activity against 11 pathogenic bacteria, 10 pathogenic fungus using standard of ciprofloxacin and Clotrimazole respectively. Compounds 13–18 showed significant activity against HeLa with IC50 range of 2–550 μM. Compound 3-(3-(6-hydroxybenzo[d]thiazol-2-ylguanidinopropanoic acid (18 showed potent activity against human HeLa cell line with the half maximal inhibitory concentration (IC50 values of 1.8 μM which was close to the value of the positive control, doxorubicin. Antimicrobial result indicated that, compounds showed differential activity against the tested fungus and bacteria. Compounds 11, 14, 38 and 49 exhibited potent antibacterial and antifungal activity.

  15. Cu(II) coordination chemistry of patellamide derivatives: possible biological functions of cyclic pseudopeptides.

    Science.gov (United States)

    Comba, Peter; Dovalil, Nina; Gahan, Lawrence R; Haberhauer, Gebhard; Hanson, Graeme R; Noble, Christopher J; Seibold, Björn; Vadivelu, Prabha

    2012-02-27

    Two synthetic derivatives of the naturally occurring cyclic pseudooctapeptides patellamide  A-F and ascidiacyclamide, that is, H(4)pat(2), H(4)pat(3), as well as their Cu(II) complexes are described. These cyclic peptide derivatives differ from the naturally occurring macrocycles by the variation of the incorporated heterocyclic donor groups and the configuration of the amino acids connecting the heterocycles. The exchange of the oxazoline and thiazole groups by dimethylimidazoles or methyloxazoles leads to more rigid macrocycles, and the changes in the configuration of the side chains leads to significant differences in the folding of the cyclic peptides. These variations allow a detailed study of the various possible structural changes on the chemistry of the Cu(II) complexes formed. The coordination of Cu(II) with these macrocyclic species was monitored by high-resolution electrospray mass spectrometry (ESI-MS), spectrophotometric (UV/Vis) and circular dichroic (CD) titrations, and electron paramagnetic resonance (EPR) spectroscopy. Density functional theory (DFT) calculations and molecular mechanics (MM) simulations have been used to model the structures of the Cu(II) complexes and provide a detailed understanding of their geometric preferences and conformational flexibility. This is related to the Cu(II) coordination chemistry and the reactivity of the dinuclear Cu(II) complexes towards CO(2) fixation. The variation observed between the natural and various synthetic peptide systems enables conclusions about structure-reactivity correlations, and our results also provide information on why nature might have chosen oxazolines and thiazoles as incorporated heterocycles. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives

    Science.gov (United States)

    Adeel, Muhammad; Braga, Ataualpa A. C.; Tahir, Muhammad Nawaz; Haq, Fazal; Khalid, Muhammad; Halim, Mohammad A.

    2017-03-01

    Aminothiazole organic compounds have diverse biological applications. Herein we report the synthesis of two aminothiazole derivatives: 4-(biphenyl-4-yl)thiazol-2-amine (1) and 4-(2‧,4‧-difluorobiphenyl-4-yl)thiazol-2-amine (2) via Suzuki-Miyaura cross coupling reaction. The chemical structures of 1 and 2 are confirmed using 1HNMR, 13CNMR, FT-IR, UV-Vis and single crystal x-ray studies. The XRD study reveals that the both solid state structures (1) and (2) are diffused to form poly chain structures due to presence of intra molecular hydrogen bonding (H.B). Furthermore, these compounds were analysed by density functional theory (DFT) at M06-2X/6-311G(d,p), B3LYP/6-31G(d) B3LYP/6-31G(d,p) and B3LYP/6-311G(2d,p) level of theories to obtain optimized geometry, electronic and spectroscopic properties. DFT optimized geometry supports the experimental XRD parameters. Natural bond orbital (NBO) calculation predicted the hyper conjugative interaction and hydrogen bonding in all derivatives. The FT-IR and thermodynamic studies also confirm the presence of hydrogen bonding network in the dimers which agrees well with the XRD results. Moreover, UV-Vis analysis reveals that maximum excitations take place in 1 and 2 due to HOMO → LUMO(98%) and HOMO → LUMO(97%) respectively which show good agreement to experimental data. The first order hyperpolarizability of both molecules is remarkably greater than the value of urea. The global reactivity parameters which are obtained by frontier molecular orbitals disclose that the molecules might be bioactive.

  17. Understanding the cytotoxicity or cytoprotective effects of biological and synthetic quinone derivatives by redox mechanism.

    Science.gov (United States)

    Borges, Rosivaldo S; Carneiro, Agnaldo S; Barros, Tainá G; Barros, Carlos A L; Neto, Antonio M J Chaves; da Silva, Albérico B F

    2014-12-01

    Quinones represent an important class of biological compounds, but are also involved with toxicological intermediates and among their hazardous effects include cytotoxicity, immunotoxicity, and carcinogenesis. The structure-toxicity relationship for quinone derivatives has been used to cytotoxicity or cytoprotective effects by redox mechanism is determined using quantum chemical calculations through the density functional theory (DFT). According to our DFT study, the electron acceptance is related with LUMO, electron affinity, and stabilization energy values. The highest spin density distribution in the heteroatoms is more favored for the more cytotoxic compounds. The electrophilic capacities of these compounds have been related with LUMO values. The cytotoxic properties of quinones are related to the stabilization energy after electron accepting by redox mechanism. Electron affinity is the most relevant parameter related to toxicity mechanism. Regioisomers has different electrophilic capacity. The electrophilicity increases on molecules containing electron-withdrawing groups (EWG) and reduces on molecules containing electron-donating groups (EDG). These results explain the toxic difference between natural and synthetic quinone derivatives and can be used in the design and study of new drugs.

  18. Triphenylamine-benzimidazole derivatives: synthesis, excited-state characterization, and DFT studies.

    Science.gov (United States)

    Pina, João; Seixas de Melo, J Sérgio; Batista, Rosa M F; Costa, Susana P G; Raposo, M Manuela M

    2013-11-15

    The synthesis and comprehensive characterization of the excited states of four novel triphenylamine-benzimidazole derivatives has been undertaken in solution (ethanol and methylcyclohexane) at room temperature. This includes the determination of the absorption, fluorescence, and triplet-triplet absorption spectra, together with quantum yields of fluorescence, internal conversion, intersystem crossing, and singlet oxygen. From the overall data the radiative and radiationless rate constants could be obtained, and it is shown that the compounds are highly emissive with the radiative decay dominating, with more than 70% of the quanta loss through this deactivation channel. The basic structure of the triphenylamine-benzimidazole derivatives (1a) was modified at position 5 of the heterocyclic moiety with electron-donating (OH (1b), OCH3 (1c)) or electron-withdrawing groups (CN, (1d)). It was found that the photophysical properties remain basically unchanged with the different substitutions, although a marked Stokes shift was observed with 1d. The presence and nature of a charge-transfer transition is discussed with the help of theoretical (DFT and TDFT) data. All compounds displayed exceptionally high thermal stability (between 399 and 454 °C) as seen by thermogravimetric analysis.

  19. Hemoglobin derivatives

    Science.gov (United States)

    ... this page: //medlineplus.gov/ency/article/003371.htm Hemoglobin derivatives To use the sharing features on this page, please enable JavaScript. Hemoglobin derivatives are altered forms of hemoglobin . Hemoglobin is ...

  20. Synthesis and biological evaluation of a new series of 2-amino-3-aroyl thiophene derivatives as agonist allosteric modulators of the A1 adenosine receptor. A position-dependent effect study.

    Science.gov (United States)

    Romagnoli, Romeo; Baraldi, Pier Giovanni; Lopez-Cara, Carlota; Cruz-Lopez, Olga; Moorman, Allan R; Massink, Arnault; IJzerman, Adriaan P; Vincenzi, Fabrizio; Borea, Pier Andrea; Varani, Katia

    2015-08-28

    The 2-amino-3-(p-chlorobenzoyl)thiophene scaffold has been widely employed as a pharmacophore for the identification of small molecules acting as allosteric modulators at the adenosine A1 receptor. A new series of 2-amino-3-(p-chlorobenzoyl)-4-benzyl-5-arylthiophene derivatives, characterized by the absence as well as the presence of electron-releasing or electron-withdrawing groups on the phenyl ring at the 4- and 5-positions of the thiophene ring, were identified as positive allosteric enhancers at the adenosine A1 receptor in binding (saturation, competition and dissociation kinetics) and functional assays. To better understand the positional requirements of substituents on the 2-amino-3-(p-chlorobenzoyl)thiophene core, the corresponding regioisomeric 4-aryl-5-benzylthiophene analogues were synthesized and found to possess reduced allosteric enhancer activity. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

  1. New platinum (II) and palladium (II) complexes of coumarin-thiazole Schiff base with a fluorescent chemosensor properties: Synthesis, spectroscopic characterization, X-ray structure determination, in vitro anticancer activity on various human carcinoma cell lines and computational studies.

    Science.gov (United States)

    Şahin, Ömer; Özdemir, Ümmühan Özmen; Seferoğlu, Nurgül; Genc, Zuhal Karagöz; Kaya, Kerem; Aydıner, Burcu; Tekin, Suat; Seferoğlu, Zeynel

    2018-01-01

    A new coumarin-thiazole based Schiff base (Ligand, L) and its Pd(II), Pt(II) complexes; ([Pd(L) 2 ] and [Pt(L) 2 ]), were synthesized and characterized using spectrophotometric techniques (NMR, IR, UV-vis, LC-MS), magnetic moment, and conductivity measurements. A single crystal X-ray analysis for only L was done. The crystals of L have monoclinic crystal system and P21/c space group. To gain insight into the structure of L and its complexes, we used density functional theory (DFT) method to optimize the molecules. The photophysical properties changes were observed after deprotonation of L with CN - via intermolecular charge transfer (ICT). Additionally, as the sensor is a colorimetric and fluorimetric cyanide probe containing active sites such as coumarin-thiazole and imine (CH=N), it showed fast color change from yellow to deep red in the visible region, and yellow fluorescence after CN - addition to the imine bond, in DMSO. The reaction mechanisms of L with CN - , F - and AcO - ions were evaluated using 1 H NMR shifts. The results showed that, the reaction of L with CN - ion was due to the deprotonation and addition mechanisms at the same time. The anti-cancer activity of L and its Pd(II) and Pt(II) complexes were evaluated in vitro using MTT assay on the human cancer lines MCF-7 (human breast adenocarcinoma), LS174T (human colon carcinoma), and LNCAP (human prostate adenocarcinoma). The anti-cancer effects of L and its complexes, on human cells, were determined by comparing the half maximal inhibitory concentration (IC 50 ) values. The activity results showed that, the Pd(II) complex of L has higher anti-tumor effect than L and its Pt(II) complex against the tested human breast adenocarcinoma (MCF-7), human prostate adenocarcinoma (LNCAP), and human colon carcinoma (LS174T) cell lines. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. 1,5-Benzodiazepine derivatives as potential antimicrobial agents: design, synthesis, biological evaluation, and structure-activity relationships.

    Science.gov (United States)

    Wang, Lan-Zhi; Li, Xiao-Qing; An, Ying-Shuang

    2015-05-21

    36 Novel 1,5-benzodiazepine derivatives were rationally designed and synthesized according to the principle of superposition of bioactive substructures by the combination of 1,5-benzodiazepines, thiophene or thiazole and ester group. The structures of the target compounds have been characterized by IR, (1)H NMR, (13)C NMR, MS and elemental analysis. The structure of 1v was further determined using X-ray single crystal diffraction. All synthesized 1,5-benzodiazepine derivatives were evaluated for their in vitro antimicrobial activity against C. neoformans, C. neoformans clinical isolates, C. albicans, E. coli and S. aureus. The bioactive assay results revealed that most of the 1,5-benzodiazepine derivatives exhibited considerable potency against all of the tested strains. In particular, compounds 1v and 1w (MIC: 2-6 μg mL(-1), MFC: 10-14 μg mL(-1)) exhibited excellent antifungal activity and were found to be 32-64 and 9-12.8 times more potent than the reference drugs against C. neoformans, respectively. Moreover, compound (MIC: 40 μg mL(-1)) displayed equipotent antibacterial activity against E. coli and S. aureus compared to the reference drugs. The most potent of the synthesized compounds 1v and 1w were further studied by evaluating their cytotoxicities, and the results showed that they had relatively low level cytotoxicity for BV2 cell. A preliminary study of the structure-activity relationship revealed that substituents in the phenyl ring and the thiophene ring had a great effect on the antimicrobial activity of these compounds. In addition, the thiazole ring at C2 may be a pharmacophore of these compounds and COOC2H5 group at C3 is the best substituent for the maintenance of antimicrobial activities at low concentrations (1.5625 μg per disc).

  3. N-(Thiazol-2-ylacetamide

    Directory of Open Access Journals (Sweden)

    Uzma Yunus

    2008-08-01

    Full Text Available The title compound, C5H6N2OS, was synthesized from acetyl chloride and 2-aminothiazole in dry acetone. The asymmetric unit contains two molecules. The crystal structure is stabilized by N—H...N and C—H...O hydrogen bonds.

  4. Bifunctional ethyl 2-amino-4-methylthiazole-5-carboxylate derivatives: synthesis and in vitro biological evaluation as antimicrobial and anticancer agents.

    Science.gov (United States)

    Rostom, Sherif A F; Faidallah, Hassan M; Radwan, Mohammed F; Badr, Mona H

    2014-04-09

    Thirty thiazole compounds bearing chemotherapeutically-active pharmacophores were synthesized and evaluated for their preliminary in vitro antimicrobial and anticancer activities. Nineteen compounds displayed obvious antibacterial potential, with special bactericidal activity against Gram positive bacteria, whereas, nine analogs showed moderate to weak antifungal activity against Candida albicans. The analog 12f proved to be the most active antimicrobial member identified in this study being comparable to ampicillin and gentamicin sulfate against Staphylococcus aureus and Bacillus subtilis, together with a moderate antifungal activity. Additionally, nine derivatives were tested for their preliminary in vitro anticancer activity according to the current one-dose protocol of the NCI. Compound 9b revealed a broad spectrum of anticancer activity against 29 out of the tested 60 subpanel tumor cell lines. Collectively, compounds 4, 9b, 10b and 12f could be considered as promising dual anticancer antibiotics. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  5. Synthesis, characterization and antimicrobial activity of some novel benzimidazole derivatives

    Directory of Open Access Journals (Sweden)

    Immadisetty Sri Krishnanjaneyulu

    2014-01-01

    Full Text Available A series of novel N-((1H-benzoimidazol-1-yl methyl-4-(1-phenyl-5-substituted-4, 5-dihydro-1-benzoimidazol-1-yl methyl-4-(1-phenyl-5-substituted-4, 5-dihydro-1H-pyrazol-3-yl benzenamine were synthesized by treating various 1-(4-((1H-benzoimidazol-1-yl methylamino phenyl-3-substitutedprop-2-en-1-one with phenyl hydrazine in the presence of sodium acetate through a simple ring closure reaction. The starting material, 1-(4-((1H-benzoimidazol-1-yl methylamino phenyl-3-substitutedprop-2-en-1-one,-benzoimidazol-1-yl methylamino phenyl-3-substitutedprop-2-en-1-one, was synthesized from o-phenylenediamine by a multistep synthesis. All the synthesized compounds were characterized by spectroscopic means and elemental analyses. The title compounds were investigated for in vitro antibacterial and antifungal properties against some human pathogenic microorganisms by employing the agar streak dilution method using Ciprofloxacin and Ketoconazole as standard drugs. All title compounds showed activity against the entire strains of microorganism. Structural activity relationship studies reveal that compounds possessing an electron-withdrawing group display better activity than the compounds containing electron-donating groups, whereas the unsubstituted derivatives display moderate activity. Based on the results obtained, N-((1H-benzoimidazol-1-yl methyl-4-(1-phenyl-5-(4-(trifluoromethyl phenyl-4,5-dihydro-1H-pyrazol-3-yl benzenamine 5i was found to be very active compared with the rest of the compounds and standard drugs that were subjected to antimicrobial assay.

  6. Synthesis, characterization and antimicrobial activity of some novel benzimidazole derivatives.

    Science.gov (United States)

    Krishnanjaneyulu, Immadisetty Sri; Saravanan, Govindaraj; Vamsi, Janga; Supriya, Pamidipamula; Bhavana, Jarugula Udaya; Sunil Kumar, Mittineni Venkata

    2014-01-01

    A series of novel N-((1H-benzoimidazol-1-yl) methyl)-4-(1-phenyl-5-substituted-4, 5-dihydro-1-benzoimidazol-1-yl) methyl)-4-(1-phenyl-5-substituted-4, 5-dihydro-1H-pyrazol-3-yl) benzenamine were synthesized by treating various 1-(4-((1H-benzoimidazol-1-yl) methylamino) phenyl)-3-substitutedprop-2-en-1-one with phenyl hydrazine in the presence of sodium acetate through a simple ring closure reaction. The starting material, 1-(4-((1H-benzoimidazol-1-yl) methylamino) phenyl)-3-substitutedprop-2-en-1-one,-benzoimidazol-1-yl) methylamino) phenyl)-3-substitutedprop-2-en-1-one, was synthesized from o-phenylenediamine by a multistep synthesis. All the synthesized compounds were characterized by spectroscopic means and elemental analyses. The title compounds were investigated for in vitro antibacterial and antifungal properties against some human pathogenic microorganisms by employing the agar streak dilution method using Ciprofloxacin and Ketoconazole as standard drugs. All title compounds showed activity against the entire strains of microorganism. Structural activity relationship studies reveal that compounds possessing an electron-withdrawing group display better activity than the compounds containing electron-donating groups, whereas the unsubstituted derivatives display moderate activity. Based on the results obtained, N-((1H-benzoimidazol-1-yl) methyl)-4-(1-phenyl-5-(4-(trifluoromethyl) phenyl)-4,5-dihydro-1H-pyrazol-3-yl) benzenamine 5i was found to be very active compared with the rest of the compounds and standard drugs that were subjected to antimicrobial assay.

  7. 1''-Allyl-5''-(4-meth-oxy-benzyl-idene)-7'-(4-methoxy-phen-yl)-1',3',5',6',7',7a'-hexa-hydro-dispiro-[ace-naphthyl-ene-1,5'-pyrrolo-[1,2-c][1,3]thia-zole-6',3''-piperidine]-2,4''(1H)-dione.

    Science.gov (United States)

    Almansour, Abulrahman I; Suresh Kumar, Raju; Arumugam, Natarajan; Nagalakshmi, R A; Suresh, J

    2013-01-01

    In the title compound, C39H36N2O4S, the piperidine ring adopts a twisted half-chair conformation. In the pyrrolo-thia-zole fused-ring system, the pyrrole ring adopts an envelope conformation (with the C atom bound to the thia-zole ring being the flap atom) and the thia-zole ring also exhibits an envelope conformation (with the N atom bound to the pyrrole ring as the flap). The mol-ecular structure features a weak intra-molecular C-H⋯O inter-action. In the crystal, a C-H⋯O inter-action forms a linear chain along the diagonal of the ac plane, generating a C(14) graph-set motif. A weak C-H⋯π inter-action also occurs.

  8. 1′′-Allyl-5′′-(4-methoxybenzylidene-7′-(4-methoxyphenyl-1′,3′,5′,6′,7′,7a′-hexahydrodispiro[acenaphthylene-1,5′-pyrrolo[1,2-c][1,3]thiazole-6′,3′′-piperidine]-2,4′′(1H-dione

    Directory of Open Access Journals (Sweden)

    R. A. Nagalakshmi

    2013-08-01

    Full Text Available In the title compound, C39H36N2O4S, the piperidine ring adopts a twisted half-chair conformation. In the pyrrolothiazole fused-ring system, the pyrrole ring adopts an envelope conformation (with the C atom bound to the thiazole ring being the flap atom and the thiazole ring also exhibits an envelope conformation (with the N atom bound to the pyrrole ring as the flap. The molecular structure features a weak intramolecular C—H...O interaction. In the crystal, a C—H...O interaction forms a linear chain along the diagonal of the ac plane, generating a C(14 graph-set motif. A weak C—H...π interaction also occurs.

  9. octene derivatives

    Indian Academy of Sciences (India)

    Ultrasonication; trimethylsilyloxy-derivatives; bicyclo[2.2.2]octene; Diels–Alder reaction; crystal structure; C–H. . . O and π...π interactions. 1. ... of silyl- derivatives were studied.8 The structural studies indicated a self-assembly ..... Technology (DST), New Delhi, India for the financial assistance. References. 1. Zhao F, Zhang ...

  10. Financial Derivatives

    DEFF Research Database (Denmark)

    Wigan, Duncan

    2013-01-01

    Contemporary derivatives mark the development of capital and constitute a novel form of ownership. By reconfiguring the temporal, spatial and legal character of ownership derivatives present a substantive challenge to the tax collecting state. While fiscal systems are nationally bounded and inheren...

  11. Characterization of Amide Bond Conformers for a Novel Heterocyclic Template of N-acylhydrazone Derivatives

    Directory of Open Access Journals (Sweden)

    Alexandra Basilio Lopes

    2013-09-01

    Full Text Available Herein we describe NMR experiments and structural modifications of 4-methyl-2-phenylpyrimidine-N-acylhydrazone compounds (aryl-NAH in order to discover if duplication of some signals in their 1H- and 13C-NMR spectra was related to a mixture of imine double bond stereoisomers (E/Z or CO-NH bond conformers (syn and anti-periplanar. NMR data from NOEdiff, 2D-NOESY and 1H-NMR spectra at different temperatures, and also the synthesis of isopropylidene hydrazone revealed the nature of duplicated signals of a 4-methyl-2-phenylpyrimidine-N-acylhydrazone derivative as a mixture of two conformers in solution. Further we investigated the stereoelectronic influence of substituents at the ortho position on the pyrimidine ring with respect to the carbonyl group, as well as the electronic effects of pyrimidine by changing it to phenyl. The conformer equilibrium was attributed to the decoplanarization of the aromatic ring and carbonyl group (generated by an ortho-alkyl group and/or the electron withdrawing character of the pyrimidine ring. Both effects increased the rotational barrier of the C-N amide bond, as verified by the DG≠ values calculated from dynamic NMR. As far as we know, it is the first description of aryl-NAH compounds presenting two CO-NH bond- related conformations.

  12. Synthesis and Antinociception Activities of Some Novel Derivatives of Phencyclidine with Substituted Aminobenzothiazoles.

    Science.gov (United States)

    Ahmadi, Abbas; Khalili, Mohsen; Mirza, Behrooz; Mohammadi-Diz, Mojtaba; Azami-Lorestani, Farnaz; Ghaderi, Parisa; Nahri-Niknafs, Babak

    2017-01-01

    Phencyclidine (PCP) as well as the analogues has indicated several pharmacological behaviors like analgesic, anticonvulsant, antianxiety, antidepressant depending on the dose and species examined. They interact with some neurotransmitter systems in the central nervous system like particular affinity for PCP sites in NMDA receptors or dopamine uptake blocking or both. Due to analgesic properties of aminobenzothiazoles family, piperidine ring of PCP was replaced with electron-donating and electron-withdrawing substituted aminobenzothiazoles (1-4) for obtaining new analogues (II-V) with more analgesic activities. Synthesis of new compounds (II-V) and measuring the acute and chronic pain properties of them were carried out through applying tail immersion &formalin tests on mice and the outcomes compared with control & PCP groups at dosage of 10 mg/kg. III & V with substituted methoxy and methyl-aminobenzothiazoles indicated better activity to lessen acute and chronic (thermal and chemical) pains compared with unsubstituted & phencyclidine animal groups. Methoxy and methyl-aminobenzothiazole derivatives" of phencyclidine revealed more analgesic activities compared with other groups which may concern to close affinity for DA uptake blocking as well as NMDA receptors in this family.

  13. Synthesis and structure-activity relationship of Huprine derivatives as human acetylcholinesterase inhibitors.

    Science.gov (United States)

    Ronco, Cyril; Sorin, Geoffroy; Nachon, Florian; Foucault, Richard; Jean, Ludovic; Romieu, Anthony; Renard, Pierre-Yves

    2009-07-01

    New series of Huprine (12-amino-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolines) derivatives have been synthesized and their inhibiting activities toward recombinant human acetylcholinesterase (rh-AChE) are reported. We have synthesized two series of Huprine analogues; in the first one, the benzene ring of the quinoline moiety has been replaced by different heterocycles or electron-withdrawing or electron-donating substituted phenyl group. The second one has been designed in order to evaluate the influence of modification at position 12 where different short linkers have been introduced on the Huprine X, Y skeletons. All these molecules have been prepared from ethyl- or methyl-bicyclo[3.3.1]non-6-en-3-one via Friedländer reaction involving selected o-aminocyano aromatic compounds. The synthesis of two heterodimers based on these Huprines has been also reported. Activities from moderate to same range than the most active Huprines X and Y taken as references have been obtained, the most potent analogue being about three times less active than parent Huprines X and Y. Topologic data have been inferred from molecular dockings and variations of activity between the different linkers suggest future structural modifications for activity improvement.

  14. Synthesis and characterization of dicyclopalladated complexes of azobenzene derivatives by experimental and computational methods.

    Science.gov (United States)

    Babić, Darko; Curić, Manda; Molcanov, Kresimir; Ilc, Gregor; Plavec, Janez

    2008-11-17

    A series of doubly cyclopalladated complexes of azobenzene and its unsymmetrical substituted derivatives, namely, {LPdCl(mu-AZB)LPdCl}, where AZB is azobenzene, 4-methylazobenzene, 4-aminoazobenzene, or 4-(dimethylamino)-4'-nitroazobenzene, while L is N,N-dimethylformamide, dimethylsulfoxide, or pyridine, have been prepared. Their structural and spectroscopic properties were determined by X-ray diffraction analysis as well as by (1)H NMR, IR, UV-vis, and fluorimetric studies. Experimental results were rationalized by quantum chemical calculations. Crystal structures of several complexes have been resolved, and for the first time, it was demonstrated that the cyclopalladation may take place at the azobenzene aromatic ring having the strong electron-withdrawing substituent at the para position. In all cases, the metalated carbon and N,N-dimethylformamide or dimethylsulfoxide ligands are mutually trans, whereas the pyridine ligands are in the cis arrangement. cis/trans isomerism in the isolated compounds is explained by comparing the calculated energies of isomeric structures. All of the complexes absorb strongly in the visible region, and according to time-dependent density functional theory calculations, most of the absorptions can be attributed to intraligand pi --> pi* or metal-to-ligand charge-transfer transitions. The fluorescence emission was observed for the complexes with 4-aminoazobenzene or 4-(dimethylamino)-4'-nitroazobenzene. The aromaticity of palladacycles is evaluated by several aromaticity indices and related to relevant experimental findings.

  15. Enhancing Intramolecular Chalcogen Interactions in 1-Hydroxy-8-YH-naphthalene Derivatives.

    Science.gov (United States)

    Sánchez-Sanz, Goar; Trujillo, Cristina; Alkorta, Ibon; Elguero, José

    2017-11-22

    Forty-two peri-substituted naphthalene derivatives presenting chalcogen weak interactions were studied. They correspond to O···Y interactions, Y being O, S, and Se. While the O atom bears H or CH 3 substituents (OH and OCH 3 groups), the Y atom is substituted by H, F, and CN to explore the effect of these electron-donating and electron-withdrawing substituents on the chalcogen bond strength. The effect of F and CH 3 substituents on positions ortho/para (2,4,5,7 of the naphthalene ring) was also studied. Optimizations were performed at the MP2/aug-cc-pVDZ, and binding energies were performed at the MP2/aug-cc-pVDZ followed by an MP2/CBS estimation. The main properties studied were geometries, energies (E b , E iso , and E def ), the molecular electrostatic potential, electron density shifts, natural bond order E(2) energies, and the relationship between these properties.

  16. Synthesis and Antiviral Activity of Novel 1,4-Pentadien-3-one Derivatives Containing a 1,3,4-Thiadiazole Moiety

    Directory of Open Access Journals (Sweden)

    Lu Yu

    2017-04-01

    Full Text Available 1,4-Pentadien-3-one derivatives derived from curcumin possess excellent inhibitory activity against plant viruses. On the basis of this finding, a series of novel 1,4-pentadien-3-one derivatives containing a 1,3,4-thiadiazole moiety were designed and synthesized, and their structures confirmed by IR, 1H-NMR, and 13C-NMR spectroscopy and elemental analysis. The antiviral activities of the title compounds were evaluated against tobacco mosaic virus (TMV and cucumber mosaic virus (CMV in vivo. The assay results showed that most of compounds had remarkable antiviral activities against TMV and CMV, among which compounds 4b, 4h, 4i, 4k, 4o, and 4q exhibited good curative, protection, and inactivation activity against TMV. Compounds 4h, 4i, 4k, 4l, 4o, and 4q exhibited excellent protection activity against TMV, with EC50 values of 105.01, 254.77, 135.38, 297.40, 248.18, and 129.87 μg/mL, respectively, which were superior to that of ribavirin (457.25 µg/mL. In addition, preliminary SARs indicated that small electron-withdrawing groups on the aromatic ring were favorable for anti-TMV activity. This finding suggests that 1,4-pentadien-3-one derivatives containing a 1,3,4-thiadiazole moiety may be considered as potential lead structures for discovering new antiviral agents.

  17. Substituent Effects on the Self-Assembly/Coassembly and Hydrogelation of Phenylalanine Derivatives.

    Science.gov (United States)

    Liyanage, Wathsala; Nilsson, Bradley L

    2016-01-26

    Supramolecular hydrogels derived from the self-assembly of organic molecules have been exploited for applications ranging from drug delivery to tissue engineering. The relationship between the structure of the assembly motif and the emergent properties of the resulting materials is often poorly understood, impeding rational approaches for the creation of next-generation materials. Aromatic π-π interactions play a significant role in the self-assembly of many supramolecular hydrogelators, but the exact nature of these interactions lacks definition. Conventional models that describe π-π interactions rely on quadrupolar electrostatic interactions between neighboring aryl groups in the π-system. However, recent experimental and computational studies reveal the potential importance of local dipolar interactions between elements of neighboring aromatic rings in stabilizing π-π interactions. Herein, we examine the nature of π-π interactions in the self- and coassembly of Fmoc-Phe-derived hydrogelators by systematically varying the electron-donating or electron-withdrawing nature of the side chain benzyl substituents and correlating these effects to the emergent assembly and gelation properties of the systems. These studies indicate a significant role for stabilizing dipolar interactions between neighboring benzyl groups in the assembled materials. Additional evidence for specific dipolar interactions is provided by high-resolution crystal structures obtained from dynamic transition of gel fibrils to crystals for several of the self-assembled/coassembled Fmoc-Phe derivatives. In addition to electronic effects, steric properties also have a significant effect on the interaction between neighboring benzyl groups in these assembled systems. These findings provide significant insight into the structure-function relationship for Fmoc-Phe-derived hydrogelators and give cues for the design of next-generation materials with desired emergent properties.

  18. Synthesis, X-ray crystal structure and optical properties research of novel diphenyl sulfone-based bis-pyrazoline derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Gong Zhongliang; Zheng Liangwen [Institute of Organic Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100 (China); Zhao Baoxiang, E-mail: bxzhao@sdu.edu.cn [Institute of Organic Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100 (China)

    2012-02-15

    A series of novel bis-pyrazoline derivatives were synthesized by the reaction of chalcone and (sulfonylbis(3,1-phenylene))bis(hydrazine) in 20-34% yields. The structures of the compounds were determined by IR, {sup 1}H NMR, HRMS spectra, and a representative compound 3b was confirmed based on the X-ray crystallographic analysis. Absorption and fluorescence spectra of these compounds in dichloromethane solution were investigated. The results showed that the emission maxima varied from 415 to 444 nm mainly depending on C3 substituents of pyrazoline moiety. The compounds had higher quantum yields, when C3 substituent was an electron-withdrawing p-chlorophenyl group. Moreover, absorption spectra and emission spectra exhibited a blue-shift and a red-shift with increasing the polarity of solvents, respectively. Fluorescent molecules happened to collide with each other and resulted in quench of the fluorescence when the concentration increased over to 10{sup -5} M. - Highlights: Black-Right-Pointing-Pointer A series of novel diphenyl sulfone-based bis-pyrazoline derivatives were designed and synthesized. Black-Right-Pointing-Pointer Their UV-vis absorption and fluorescence emission spectra were investigated. Black-Right-Pointing-Pointer The relationship of substituents and the optical properties were discussed. Black-Right-Pointing-Pointer With increasing the solvent polarity, fluorescence emission displayed a red-shift and fluorescence quantum yields decreased. Black-Right-Pointing-Pointer Fluorescence was quenched when the concentration increased over to 10{sup -5} M.

  19. Global Derivatives

    DEFF Research Database (Denmark)

    Andersen, Torben Juul

    approaches to dealing in the global business environment." - Sharon Brown-Hruska, Commissioner, Commodity Futures Trading Commission, USA. "This comprehensive survey of modern risk management using derivative securities is a fine demonstration of the practical relevance of modern derivatives theory to risk......""In Global Derivatives: A Strategic Risk Management Perspective", Torben Juul Andersen has succeeded to gather in one book a complete and thorough summary and an easy-to-read explanation of all types of derivative instruments and their background, and their use in modern management of risk......." - Steen Parsholt, Chairman and CEO, Aon Nordic Region. "Andersen has done a wonderful job of developing a comprehensive text that deals with risk management in global markets. I would recommend this book to any student or businessman who has a need to better understand the risks and risk management...

  20. Gabapentin-base synthesis and theoretical studies of biologically active compounds: N-cyclohexyl-3-oxo-2-(3-oxo-2-azaspiro[4.5] decan-2-yl)-3-arylpropanamides and N-(tert-butyl)-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-2-arylacetamide derivatives

    Science.gov (United States)

    Amirani Poor, Mahboobe; Darehkordi, Ali; Anary-Abbasinejad, Mohammad; Mohammadi, Marziyeh

    2018-01-01

    An intermolecular Ugi reaction of 2-(1-(aminomethyl)cyclohexyl)acetic acid (gabapentin) with glyoxal and cyclohexyl isocyanide or aromatic aldehyde and tertbutyl isocyanide under mild conditions in ethanol have been developed to produce two novel class of N-cyclohexyl-3-(aryl)-3-oxo-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)propanamideins and N-(tert-butyl)-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-2-arylacetamide derivatives in good to excellent yields. This presents the first report for the intermolecular Ugi three component reaction of gabapentin, glyoxal, and an isocyanide. Also according to the theoretical studies the electron-donating groups increase the strength of intramolecular hydrogen bond and electron-withdrawing groups decrease the strength of intramolecular hydrogen bond.

  1. Facile synthesis of carbon-11-labeled arylpiperazinylthioalkyl derivatives as new PET radioligands for imaging of 5-HT{sub 1A}R

    Energy Technology Data Exchange (ETDEWEB)

    Gao Mingzhang; Wang Min [Department of Radiology and Imaging Sciences, Indiana University School of Medicine, 1345 West 16th Street, L3-208, Indianapolis, IN 46202-2111 (United States); Zheng Qihuang, E-mail: qzheng@iupui.edu [Department of Radiology and Imaging Sciences, Indiana University School of Medicine, 1345 West 16th Street, L3-208, Indianapolis, IN 46202-2111 (United States)

    2012-03-15

    Carbon-11-labeled arylpiperazinylthioalkyl derivatives, 2-((4-(4-(2-[{sup 11}C]methoxyphenyl)piperazin-1-yl)butyl)thio)benzo[d]oxazole ([{sup 11}C]5a), 2-((4-(4-(2-[{sup 11}C]methoxyphenyl)piperazin-1-yl)butyl)thio)-5,7-dimethylbenzo [d]oxazole ([{sup 11}C]5c), 2-((4-(4-(2-[{sup 11}C]methoxyphenyl)piperazin-1-yl)butyl)thio)benzo[d]thiazole ([{sup 11}C]5e), 2-((6-(4-(2-[{sup 11}C]methoxyphenyl)piperazin-1-yl)hexyl)thio)benzo[d]oxazole ([{sup 11}C]5g), 2-((6-(4-(2-[{sup 11}C]methoxyphenyl)piperazin-1-yl)hexyl)thio)-5,7-dimethylbenzo [d]oxazole ([{sup 11}C]5i), and 2-((6-(4-(2-[{sup 11}C]methoxyphenyl)piperazin-1-yl)hexyl)thio)benzo[d]thiazole ([{sup 11}C]5k), were prepared from their corresponding phenol precursors with [{sup 11}C]CH{sub 3}OTf through O-[{sup 11}C]methylation and isolated by a simplified solid-phase extraction (SPE) method using a Sep-Pak Plus C18 cartridge in 50-60% (n=5) radiochemical yields based on [{sup 11}C]CO{sub 2} and decay corrected to end of bombardment (EOB). The overall synthesis time from EOB was 23 min, the radiochemical purity was >99%, and the specific activity at end of synthesis (EOS) was 277.5{+-}92.5 GBq/{mu}mol (n=5). - Highlights: Black-Right-Pointing-Pointer New arylpiperazinylthioalkyl derivatives were synthesized. Black-Right-Pointing-Pointer New carbon-11-labeled arylpiperazinylthioalkyl derivatives were synthesized. Black-Right-Pointing-Pointer Simplified solid-phase extraction (SPE) method was employed in radiosynthesis.

  2. Derivative chameleons

    Energy Technology Data Exchange (ETDEWEB)

    Noller, Johannes, E-mail: johannes.noller08@imperial.ac.uk [Theoretical Physics, Blackett Laboratory, Imperial College London, Prince Consort Road, London, SW7 2BZ (United Kingdom)

    2012-07-01

    We consider generalized chameleon models where the conformal coupling between matter and gravitational geometries is not only a function of the chameleon field φ, but also of its derivatives via higher order co-ordinate invariants (such as ∂{sub μ}φ∂{sup μ}φ,□φ,...). Specifically we consider the first such non-trivial conformal factor A(φ,∂{sub μ}φ∂{sup μ}φ). The associated phenomenology is investigated and we show that such theories have a new generic mass-altering mechanism, potentially assisting the generation of a sufficiently large chameleon mass in dense environments. The most general effective potential is derived for such derivative chameleon setups and explicit examples are given. Interestingly this points us to the existence of a purely derivative chameleon protected by a shift symmetry for φ → φ+c. We also discuss potential ghost-like instabilities associated with mass-lifting mechanisms and find another, mass-lowering and instability-free, branch of solutions. This suggests that, barring fine-tuning, stable derivative models are in fact typically anti-chameleons that suppress the field's mass in dense environments. Furthermore we investigate modifications to the thin-shell regime and prove a no-go theorem for chameleon effects in non-conformal geometries of the disformal type.

  3. Electricity derivatives

    CERN Document Server

    Aïd, René

    2015-01-01

    Offering a concise but complete survey of the common features of the microstructure of electricity markets, this book describes the state of the art in the different proposed electricity price models for pricing derivatives and in the numerical methods used to price and hedge the most prominent derivatives in electricity markets, namely power plants and swings. The mathematical content of the book has intentionally been made light in order to concentrate on the main subject matter, avoiding fastidious computations. Wherever possible, the models are illustrated by diagrams. The book should allow prospective researchers in the field of electricity derivatives to focus on the actual difficulties associated with the subject. It should also offer a brief but exhaustive overview of the latest techniques used by financial engineers in energy utilities and energy trading desks.

  4. Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives.

    Science.gov (United States)

    Chaudhry, Aijaz Rasool; Irfan, Ahmad; Muhammad, Shabbir; Al-Sehemi, Abdullah G; Ahmed, R; Jingping, Zhang

    2017-08-01

    In the present study, we use the state of art density functional theory (DFT) techniques to calculate the structural, optoelectronic and nonlinear optical (NLO) properties for two novel chalcone derivatives. The geometrical structures of chalcone derivatives compound 1 and 2 are optimized using periodic boundary conditions (PBC) in solid-state phase as well as isolated single molecular geometry in the gas phase. The reasonable agreement is found among experimental, solid-state and gas phase single molecular geometries, which provide us, further confidence to explore the potential of above-entitled derivatives as good functional materials for electro-optical applications. For instance, the frequency dependent real parts of dielectric functions are calculated for compound 1 and 2. The maximum value of real part of the dielectric function for compound 1 and 2 at 0eV are computed as 4.35 and 6.68 for the polarization vectors of (001) directions, respectively, which reveals the fact that the compound 1 and 2 might be good charge transport materials. The reflectivities of the compound 1 and 2 are 0.64 and 0.45 revealing that the compound 2 might be more efficient material for organic photovoltaic (OPV) applications. The results of the refractive index improved by doping the strong electron withdrawing groups (EWGs) shows that the compound 2 might be good refractor of the photon as compared to compound 1. The calculated values for static second-order polarizability are 3498 and 10464 a. u. and for frequency dependent second harmonic generations are 2557 and 6429 a. u. for compound 1 and 2, respectively, which indicates their significant potential for possible nonlinear optical applications. Copyright © 2017 Elsevier Inc. All rights reserved.

  5. Complex derivatives

    Science.gov (United States)

    Battiston, Stefano; Caldarelli, Guido; Georg, Co-Pierre; May, Robert; Stiglitz, Joseph

    2013-03-01

    The intrinsic complexity of the financial derivatives market has emerged as both an incentive to engage in it, and a key source of its inherent instability. Regulators now faced with the challenge of taming this beast may find inspiration in the budding science of complex systems.

  6. Synthesis and in vitro evaluation of no-carrier-added 2-(3-(4-(4-[{sup 18}F]fluorobenzyl)piperazin-1-yl)propyl)benzo[d]thiazole, a potential dopamine D{sub 4} receptor radioligand

    Energy Technology Data Exchange (ETDEWEB)

    Li, Gu-Cai; Zhang, Ru [Hunan Institute of Engineering, Hunan Xiangtan (China). College of Chemistry and Chemical Engineering; Xia, Jiao-yun [Changsha Univ. of Science and Technology (China). School of Chemistry and Biology Engineering

    2016-07-01

    The dopamine D{sub 4} receptor has been shown to play important roles in some central nervous system pathologies. Specific radioligands for the D{sub 4} receptor may be useful to understand the function of the D{sub 4} receptor and its correlations with various disorders. 2-(3-(4-(4-[{sup 18}F]Fluorobenzyl)piperazin-1-yl)propyl)benzo[d]thiazole ([{sup 18}F]4) was synthesized through a one-pot two-step procedure with total yield 18.6% (decay corrected). The specific activity of the radioligand was 112 GBq/μmol and its radiochemical purity was >95.0%. Its affinity and selectivity for dopamine D{sub 2}-like receptors were measured through in vitro receptor binding evaluation and the K{sub i} value for the D{sub 4} receptor was determined to be 2.9±0.2 nM, and its selectivity for the dopamine D{sub 4} receptor is 709-fold versus D{sub 2long} receptor, 823-fold versus D{sub 3} receptor. The partition coefficient (Log D) of it was determined to be 2.6±0.1 through octanol-water partition experiment. The ligand presents desirable combination of lipophilicity, affinity and selectivity for the dopamine D{sub 4} receptor. The results suggested that the radioligand shows promises for the in vivo study of the dopamine D{sub 4} receptor.

  7. Inhibition of Sonic Hedgehog Signaling Pathway by Thiazole Antibiotic Thiostrepton Attenuates the CD44+/CD24-Stem-Like Population and Sphere-Forming Capacity in Triple-Negative Breast Cancer

    Directory of Open Access Journals (Sweden)

    Na Yang

    2016-03-01

    Full Text Available Background/Aim: Triple-negative breast cancer (TNBC represents a particular clinical challenge because these cancers do not respond to endocrine therapy or other available targeted agents. The lack of effective agents and obvious targets are major challenges in treating TNBC. In this study we explored the cytostatic effect of thiazole ring containing antibiotic drug thiostrepton on TNBC cell lines and investigated the molecular mechanism. Methods: Cell viability was measured by MTT assay. Cell surface marker was monitored by FCM. Western blot was applied to assess the protein expression levels of target genes. Results: We found that thiostrepton remarkably suppressed the CD44+/CD24- stem-like population and sphere forming capacity of TNBC cell lines. Notably, we showed for the first time that thiostrepton exerted its pharmacological action by targeting sonic hedgehog (SHH signaling pathway. Thiostrepton repressed SHH ligand expression and reduced Gli-1 nuclear localization in TNBC cell line. Furthermore, the downstream target of SHH signaling undergone dose-dependent, rapid, and sustained loss of mRNA transcript level after thiostrepton treatment. Finally, we showed that SHH ligand was essential for maintaining CD44+/CD24- stem-like population in TNBC cell line. Conclusion: We conclude that thiostrepton suppresses the CD44+/CD24- stem-like population through inhibition of SHH signaling pathway. Our results give a new insight into the mechanism of thiostrepton anti-tumor activity and suggest thiostrepton as a promising agent that targets hedgehog signaling pathway in TNBC.

  8. Synthesis of Schiff bases of naphtha[1,2-d]thiazol-2-amine and metal complexes of 2-(2′-hydroxy)benzylideneaminonaphthothiazole as potential antimicrobial agents

    Science.gov (United States)

    Azam, Faizul; Singh, Satendra; Khokhra, Sukhbir Lal; Prakash, Om

    2007-01-01

    Objective: A series of 2-benzylideneaminonaphthothiazoles were designed and synthesized incorporating the lipophilic naphthalene ring to render them more capable of penetrating various biomembranes. Methods: Schiff bases were synthesized by the reaction of naphtha[1,2-d]thiazol-2-amine with various substituted aromatic aldehydes. 2-(2′-Hydroxy)benzylideneaminonaphthothiazole was converted to its Co(II), Ni(II) and Cu(II) metal complexes upon treatment with metal salts in ethanol. All the compounds were evaluated for their antibacterial activities by paper disc diffusion method with Gram positive Staphylococcus aureus and Staphylococcus epidermidis and Gram negative Escherichia coli and Pseudomonas aeruginosa bacteria. The minimum inhibitory concentrations of all the Schiff bases and metal complexes were determined by agar streak dilution method. Results: All the compounds moderately inhibited the growth of Gram positive and Gram negative bacteria. In the present study among all Schiff bases 2-(2′-hydroxy)benzylideneaminonaphthothiazole showed maximum inhibitory activity and among metal complexes Cu(II) metal complex was found to be most potent. Conclusion: The results obtained validate the hypothesis that Schiff bases having substitution with halogens, hydroxyl group and nitro group at phenyl ring are required for the antibacterial activity while methoxy group at different positions in the aromatic ring has minimal role in the inhibitory activity. The results also indicated that the metal complexes are better antibacterial agents as compared to the Schiff bases. PMID:17565517

  9. Effect of electron-withdrawing power of the substituted group on• OH ...

    Indian Academy of Sciences (India)

    In neutral aqueous solution of (phenylthio)acetic acid, hydroxyl radical is observed to react with a bimolecular rate constant of 7.2 × 109 dm3 mol-1 s-1 and the transient absorption bands are assigned to ∙ OH radical addition to benzene and sulphur with a rough estimated values of 50 and 40% respectively. The reaction of ...

  10. Green Chemistry Approach for Efficient Synthesis of Schiff Bases of Isatin Derivatives and Evaluation of Their Antibacterial Activities

    Directory of Open Access Journals (Sweden)

    Jnyanaranjan Panda

    2013-01-01

    Full Text Available Microwave-assisted organic synthesis, a green chemistry approach, is nowadays widely used in the drug synthesis. Microwave-assisted synthesis improves both throughput and turnaround time for medicinal chemists by offering the benefits of drastically reduced reaction times, increased yields, and pure products. Schiff bases are the important class of organic compounds due to their flexibility, and structural diversities due to the presence of azomethine group which is helpful for elucidating the mechanism of transformation and rasemination reaction in biological system. This novel compound could also act as valuable ligands for the development of new chemical entities. In the present work, some Schiff bases of Isatin derivatives was synthesized using microwave heating method. Schiff base of Isatin were synthesized by condensation of the keto group of Isatin with different aromatic primary amines. They were characterized by means of spectral data and subsequently subjected to the in vitro antibacterial activities against gram positive and gram negative strains of microbes. It was observed that the compound with electron withdrawing substituents exhibited good antibacterial activities against almost all the micro organisms.

  11. Novel α,β-unsaturated amide derivatives bearing α-amino phosphonate moiety as potential antiviral agents.

    Science.gov (United States)

    Lan, Xianmin; Xie, Dandan; Yin, Limin; Wang, Zhenzhen; Chen, Jin; Zhang, Awei; Song, Baoan; Hu, Deyu

    2017-09-15

    Based on flexible construction and broad bioactivity of ferulic acid, a series of novel α,β-unsaturated amide derivatives bearing α-aminophosphonate moiety were designed, synthesized and systematically evaluated for their antiviral activity. Bioassay results indicated that some compounds exhibited good antiviral activities against cucumber mosaic virus (CMV) and tobacco mosaic virus (TMV) in vivo. Especially, compound g18 showed excellent curative and protective activities against CMV, with half-maximal effective concentration (EC50) values of 284.67μg/mL and 216.30μg/mL, which were obviously superior to that of Ningnanmycin (352.08μg/mL and 262.53μg/mL). Preliminary structure-activity relationships (SARs) analysis revealed that the introduction of electron-withdrawing group at the 2-position or 4-position of the aromatic ring is favorable for antiviral activity. Present work provides a promising template for development of potential inhibitor of plant virus. Copyright © 2017 Elsevier Ltd. All rights reserved.

  12. EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF); Scientific Opinion on Flavouring Group Evaluation 21, Revision 3 (FGE.21Rev3): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30

    DEFF Research Database (Denmark)

    Larsen, John Christian; Nørby, Karin Kristiane; Beltoft, Vibe Meister

    The Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids of the European Food Safety Authority was requested to evaluate 59 flavouring substances in the Flavouring Group Evaluation 21, including an additional three substances in this Revision 3, using the Procedure...... considered. For one substance [FL-no: 15.129], evaluated using the Procedure, an identity test is lacking and for four substances [FL-no: 15.042, 15.057, 15.079 and 15.135] the stereoisomeric composition has not been specified sufficiently....

  13. Synthesis and QSAR study of novel α-methylene-γ-butyrolactone derivatives as antifungal agents.

    Science.gov (United States)

    Wu, Yong-Ling; Wang, De-Long; Guo, En-Hui; Song, Shuang; Feng, Jun-Tao; Zhang, Xing

    2017-03-01

    Thirty-six new α-benzylidene-γ-lactone compounds based α-methylene-γ-butyrolactone substructure were prepared and characterized by spectroscopic analysis. All compounds were evaluated for antifungal activities in vitro against six plant pathogenic fungi and the half maximal inhibitory concentration (IC 50 ) against Botrytis cinerea and Colletotrichum lagenarium were investigated. Compounds 5c-3 and 5c-5 with the halogen atom exhibited excellent fungicidal activity against B. cinerea (IC 50 =22.91, 18.89μM). The structure-activity relationships (SARs) analysis indicated that the derivatives with electron-withdrawing substituents at the meta- or para-positions improves the activity. Via the heuristic method, the generated quantitative structure-activity relationship (QSAR) model (R 2 =0.961) revealed a strong correlation of antifungal activity against B. cinerea with molecular structures of these compounds. Meanwhile, the cytotoxicity of 20 representative derivatives was tested in the human tumor cells line (HepG2) and the hepatic L02 cells line, the result indicated that the synthesized compounds showed significant inhibitory activity and limited selectivity. Compound 5c-5 has the highest fungicidal activity with IC 50 =18.89μM (against B. cinerea.) but low cytotoxicity with IC 50 =35.4μM (against HepG2 cell line) and IC 50 =68.8μM (against Hepatic L02 cell line). These encouraging results can be providing an alternative, promising use of α-benzylidene-γ-lactone through the design and exploration of eco-friendly fungicides with low toxicity and high efficiency. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. Synthesis, antifungal activity, and QSAR studies of 1,6-dihydropyrimidine derivatives

    Directory of Open Access Journals (Sweden)

    Chirag Rami

    2013-01-01

    Full Text Available Introduction: A practical synthesis of pyrimidinone would be very helpful for chemists because pyrimidinone is found in many bioactive natural products and exhibits a wide range of biological properties. The biological significance of pyrimidine derivatives has led us to the synthesis of substituted pyrimidine. Materials and Methods: With the aim of developing potential antimicrobials, new series of 5-cyano-6-oxo-1,6-dihydro-pyrimidine derivatives namely 2-(5-cyano-6-oxo-4-substituted (aryl-1,6-dihydropyrimidin-2-ylthio-N-substituted (phenyl acetamide (C1-C41 were synthesized and characterized by Fourier transform infrared spectroscopy (FTIR, mass analysis, and proton nuclear magnetic resonance ( 1 H NMR. All the compounds were screened for their antifungal activity against Candida albicans (MTCC, 227. Results and Discussion: Quantitative structure activity relationship (QSAR studies of a series of 1,6-dihydro-pyrimidine were carried out to study various structural requirements for fungal inhibition. Various lipophilic, electronic, geometric, and spatial descriptors were correlated with antifungal activity using genetic function approximation. Developed models were found predictive as indicated by their square of predictive regression values (r 2pred and their internal and external cross-validation. Study reveals that CHI_3_C, Molecular_SurfaceArea, and Jurs_DPSA_1 contributed significantly to the activity along with some electronic, geometric, and quantum mechanical descriptors. Conclusion: A careful analysis of the antifungal activity data of synthesized compounds revealed that electron withdrawing substitution on N-phenyl acetamide ring of 1,6-dihydropyrimidine moiety possess good activity.

  15. 7-{[2-(4-Hydroxyphenylmethylidene]amino}-1,3-thiazol-4-yl-2-(methoxyiminoacetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-ylsulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

    Directory of Open Access Journals (Sweden)

    Ghulam Fareed

    2012-05-01

    Full Text Available Novel 7-{[2-(4-hydroxyphenylmethylidene]amino}-1,3-thiazol-4-yl-2-(methoxyiminoacetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-ylsulfanyl]methyl}-8-oxo-5-thia-1azabicyclo [4.2.0]oct-2-ene-2-carboxylic acid was prepared by condensation of ceftriaxone disodium (1 with 4-hydroxybenzaldehyde (2 in ethanol under reflux conditions for 3–4 h. The structure of synthesized compound was elucidated using LCMS, 1H-NMR, and CHN techniques.

  16. Fractional Derivative as Fractional Power of Derivative

    OpenAIRE

    Tarasov, Vasily E.

    2007-01-01

    Definitions of fractional derivatives as fractional powers of derivative operators are suggested. The Taylor series and Fourier series are used to define fractional power of self-adjoint derivative operator. The Fourier integrals and Weyl quantization procedure are applied to derive the definition of fractional derivative operator. Fractional generalization of concept of stability is considered.

  17. 5′′-(4-Nitrobenzylidene-7′-(4-nitrophenyl-1′′-methyl-1′,3′,5′,6′,7′,7a′-hexahydrodispiro[acenaphthylene-1,5′-pyrrolo[1,2-c][1,3]thiazole-6′,3′′-piperidine]-2,4′′(1H-dione including an unknown solvate

    Directory of Open Access Journals (Sweden)

    P. L. Nilantha Lakshman

    2013-08-01

    Full Text Available The title compound, C35H28N4O6S, crystallizes with two molecules in the asymmetric unit. In both molecules, the piperidine ring adopts a shallow-chair conformation, the thiazole ring adopts a twisted conformation about the Cm—N bond (m = methine and the pyrrole ring adopts an envelope conformation with the C atom shared with the thiazole ring as the flap. In the crystal, inversion dimers linked by pairs of C—H...O interactions generate R22(34 loops for one of the asymmetric molecules. Further C—H...O links also involving the other molecule lead to a three-dimesional network. The contribution of the highly disordered solvent to the scattering was removed with SQUEEZE option of PLATON [Spek (2009. Acta Cryst. D65, 148–155]. The solvent contribution is not included in the reported molecular weight and density.

  18. Synthesis, Crystal Structure, and Photoluminescent Properties of 3,3′,4,4′-Tetraethyl-5,5′-divinyl-2,2′-bipyrrole Derivatives

    Directory of Open Access Journals (Sweden)

    Toru Okawara

    2017-10-01

    Full Text Available Photoluminescent divinylbipyrroles were synthesized from 3,3′,4,4′-tetraetyl-2,2′-bipyrrole-5,5′-dicarboxaldehyde and activated methylene compounds via aldol condensation. For mechanistic clarity, molecular structures of Meldrum’s acid- and 1,3-dimethylbarbituric acid-derived divinylbipyrroles were determined by single-crystal X-ray diffraction. Photoluminescent properties of the synthesized divinylbipyrroles in dichloromethane were found to be dependent on the presence of electron withdrawing groups at the vinylic terminal. The divinylbipyrroles derived from malononitrile, Meldrum’s acid, and 1,3-dimethylbarbituric acid showed fluorescent peaks at 553, 576, and 602 nm respectively. Computational studies indicated that the alkyl substituents on the bipyrrole 3 and 3′ positions increased energy level of the highest occupied molecular orbital (HOMO compared to the unsubstituted derivatives and provided rationale for the bathochromic shift of the ultraviolet-visible (UV-Vis spectra compared to the previously reported analogs.

  19. On $n$-derivations

    Directory of Open Access Journals (Sweden)

    Mohammad Hossein Sattari

    2016-06-01

    Full Text Available In this article, the notion of $n-$derivation is introduced for all integers $ngeq 2$. Although all derivations are $n-$derivations,  in general these notions are not equivalent. Some properties of ordinary derivations are  investigated for $n-$derivations. Also, we show that under certain mild condition  $n-$derivations are derivations.

  20. Preparation of Cyano-Substituted Tetraphenylethylene Derivatives and Their Applications in Solution-Processable OLEDs

    Directory of Open Access Journals (Sweden)

    Xiaoyi Sun

    2018-01-01

    Full Text Available Creation of organic luminescent materials with high solid-state efficiency is of vital importance for their applications in optoelectronic fields. Here, a series of AIE luminogens (AIE gens, (Z-2,3-bis(4-(9,9-bis(6-(9H-carbazol-9-ylhexyl-9H-fluoren-2-ylphenyl-3-phenylacrylonitrile (SFC, and 2,3-bis(4-(9,9-bis(6-(9H-carbazol-9-ylhexyl-9H-fluoren-2-ylphenylfumaronitrile (DFC, utilizing 2,3,3-triphenylacrylonitrile and 2,3-diphenylfumaronitrile as respective centers, are designed and synthesized by Suzuki coupling reactions with high yields. The cis- and trans-isomers of DFC are also successfully obtained. All of them are thermally stable and show good solubility in common organic solvents. They all emit weakly in solution, but become strong emitters when fabricated into solid films. It is found introduction of one additional cyano group in DFC induced a big red-shift in solid-state emission, owing to its high electron-withdrawing ability. The cis- and trans-DFC show similar photophysical and Cyclic voltammogram (CV behaviors. Non-doped solution-processed organic light-emitting diodes (OLEDs using the three compounds as light-emitting layers are fabricated. SFC gives the best device performance with a maximum luminance of 5201 cd m−2, a maximum current efficiency of 3.67 cd A−1 and a maximum external quantum efficiencies (EQE of 1.37%. Red-shifted EL spectra are observed for cis- and trans-DFC-based device, and the OLED using trans-DFC as active layer exhibits better performance, which might derive from their different conformation in film state.

  1. Journal of Chemical Sciences | News

    Indian Academy of Sciences (India)

    pp 17-20 Rapid Communication. Visual sensing of fluoride ions by dipyrrolyl derivatives bearing electron-withdrawing groups · Tamal Ghosh Bhaskar G Maiya · More Details Abstract Fulltext PDF. Two new, easy-to-prepare dipyrrolyl derivatives endowed with electron-withdrawing quinone or dicyano functionalities in their ...

  2. Synthesis and photovoltaic properties of the polymers base on thiophene derivatives with electron-deficient 3-nitro-1,2,4-triazole side chains

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Bin, E-mail: xtuzb@163.com [College of Chemistry and Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University, Xiangtan 411105 (China); Key Laboratory of Advanced Functional Polymeric Materials of College of Hunan Province, Xiangtan University, Xiangtan 411105 (China); Li, Xinwei; Tang, Peng; Cao, Zhencai; Huang, Hongyan; Shen, Ping [College of Chemistry and Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University, Xiangtan 411105 (China); Tan, Songting [College of Chemistry and Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University, Xiangtan 411105 (China); Key Laboratory of Advanced Functional Polymeric Materials of College of Hunan Province, Xiangtan University, Xiangtan 411105 (China)

    2013-07-31

    Three soluble alternating conjugated copolymers PT-TZN, PF-TZN, and PBDT-TZN, composed of thiophene, fluorene, benzo[1,2-b:4,5-b′]dithiophene and thiophene derivatives with 3-nitro-1,2,4-triazole side chains, were synthesized via the palladium-catalyzed Suzuki coupling reaction and Stille coupling reaction. The effects of 3-nitro-1,2,4-triazole on the thermal, photophysical, electrochemical and photovoltaic properties were investigated. The introduction of the 3-nitro-1,2,4-triazole side chains is beneficial for lowering the bandgaps of the polymers. The bulk-heterojunction polymer solar cells were fabricated based on the blend of the as-synthesized polymers and the fullerene acceptor [6, 6]-phenyl-C{sub 61}-butyric acid methyl ester. The maximum power conversion efficiency (1.13%) was obtained with PBDT-TZN as the electron donor under the illumination of Air Mass 1.5, 100 mW/cm{sup 2}. - Highlights: • Three conjugated polymers with 3-nitro-1,2,4-triazole side chains were synthesized. • The introduction of the side chains favors lowering the bandgaps of the polymers. • The strong electron-withdrawing nitro group likely promotes excimer quenching.

  3. Synthesis, in-vitro antimicrobial and antitubercular screening of Schiff bases of 3-amino-1-phenyl-4- [2-(4-phenyl-1,3-thiazol-2-yl hydrazin-1-ylidene]-4,5-dihydro-1H-pyrazol-5-one

    Directory of Open Access Journals (Sweden)

    K K Sivakumar

    2013-01-01

    Full Text Available Purpose: Synthesis and antimicrobial activity of some Schiff bases of 3-amino-1-phenyl-4- [2-(4-phenyl-1,3-thiazol-2-yl hydrazin-1-ylidene]-4,5-dihydro-1H-pyrazol-5-ones (TZP4a-l are described. Materials and Methods: Structures of the synthesized compounds were confirmed using infrared, 1 H nuclear magnetic resonance, and mass spectral data. Synthesized compounds were tested in-vitro against four Gram-positive and four Gram-negative bacterial strains, three fungal strains and two mycobacterial strains. Title compounds were screened its in-vitro cytotoxicity (IC 50 by 3-(4,5-dimethythiazol-2-yl-2,5-diphenyl tetrazolium bromide (MTT assay using mouse embryonic fibroblasts cell line (NIH 3T3. Results and Discussion: Compounds TZP4 g and TZP4 h were found to be significant activity against Bacillus substilis (bacteria and Aspergillus niger (fungi. In-vitro anti-tuberculosis (TB activity of compound TZP4g showed appreciable antitubercular activity against Mycobacterium tuberculosis H37Rv strain (minimum inhibitory concentration [MIC] =0.6.48 × 10−3 μM/mL which was 1.69 and 3.91 times more active than the standard drug, pyrazinamide (25.38 × 10−3 μM/mL and streptomycin (MIC = 11.01 × 10−3 μM/mL, respectively. Their in-vitro cytotoxicity (IC 50 was determined to establish a selectivity index (SI (SI = IC 50 /MIC. Compounds TZP4 c, TZP4 g, and TZP4 h have SI 82.85, 168.88, and 199.07, respectively. Conclusion: All the title compounds had mild toxicity on the mouse embryonic fibroblasts NIH 3T3 cells (IC 50 ≥ 100 μM. In comparison to the results of toxicity and antimycobacterial activity tests, it was observed that the activity of the compounds is not due to general toxicity effect; however, their antimycobacterial activity can be possibly because of their selective antimycobacterial effect. We concluded from our investigations that TZP4 c, TZP4 g, and TZP4 h may be considered promising for the development of new anti-TB agents.

  4. Synthesis and antitumor activity of some novel thiophene, pyrimidine, coumarin, pyrazole and pyridine derivatives

    Directory of Open Access Journals (Sweden)

    Albratty Mohammed

    2017-03-01

    Full Text Available 2-Cyano-N-(thiazol-2-yl acetamide (2a and 2-cyano-N-(oxazol- 2-yl acetamide (2b were obtained via the reaction of ethyl cyanoacetate with either 2-aminothiazole (1a or 2-aminooxazole (1b. The formed products were directed toward the reaction with cyclopentanone and elemental sulfur in the presence of triethylamine to give cyclopenta[b]thiophene derivatives (3a,b. The latter products were reacted with either ethyl cyanoacetate or malononitrile to form compounds 4a,b and 5a,b, respectively. Compounds 4a,b were aimed at synthesizing some heterocyclic compounds; thus internal cyclization reactions were introduced to form compounds 6a,b. Also, compounds 4a,b reacted with salicylaldehyde, hydrazine derivatives and either urea or thiourea to produce coumarin derivatives (7a,b, pyrazole derivatives (8a-d and pyrimidine derivatives (9a-d, respectively. Reaction of either benzaldehyde or benzene diazonium chloride (11 with compounds 4a,b afforded compounds 10a,b and 12a,b, respectively. On the other hand, compounds 5a,b underwent internal cyclization to form pyrimidine derivatives 13a,b. Also, when compounds 5a,b reacted with either ethyl cyanoacetate or malononitrile, they gave pyridine derivatives (15a-d through the formation of intermediates (14a-d. Finally, formation of fused pyrimidine derivatives (17a,b was achieved through the reaction of compounds 5a,b and salicylaldehyde applying two different pathways. The first pathway used a catalytic amount of piperidine to form compounds 16a,b; the latter products underwent cyclization to give compounds 17a,b. The second pathway, using a catalytic amount of sodium ethoxide solution directly in one step, afforded compounds 17a,b. Structures of the newly synthesized compounds were established using IR, 1H NMR, 13C NMR and mass spectrometry and their antitumor activity was investigated. Some of these compounds showed promising inhibitory effects on three different cell lines. However, fused pyrimidine

  5. 2-(2-(4-Benzoylpiperazin-1-ylethylisoindoline-1,3-dione derivatives: Synthesis, docking and acetylcholinesterase inhibitory evaluation as anti-alzheimer agents

    Directory of Open Access Journals (Sweden)

    Ahmad Mohammadi-Farani

    2017-01-01

    Full Text Available Objective(s: Alzheimer’s disease (AD as progressive cognitive decline and the most common form of dementia is due to degeneration of the cholinergic neurons in the brain. Therefore, administration of the acetylcholinesterase (AChE inhibitors such as donepezil is the first choice for treatment of the AD. In the present study, we focused on the synthesis and anti-cholinesterase evaluation of new donepezil like analogs. Materials and Methods: A new series of phthalimide derivatives (compounds 4a-4j were synthesized via Gabriel protocol and subsequently amidation reaction was performed using various benzoic acid derivatives. Then, the corresponding anti-acetylcholinesterase activity of the prepared derivatives (4a-4j was assessed by utilization of the Ellman's test and obtained results were compared to donepezil. Besides, docking study was also carried out to explore the likely in silico binding interactions.  Results: According to the obtained results, electron withdrawing groups (Cl, F at position 3 and an electron donating group (methoxy at position 4 of the phenyl ring enhanced the acetylcholinesterase inhibitory activity. Compound 4e (m-Fluoro, IC50 = 7.1 nM and 4i (p-Methoxy, IC50 = 20.3 nM were the most active compounds in this series and exerted superior potency than donepezil (410 nM. Moreover, a similar binding mode was observed in silico for all ligands in superimposition state with donepezil into the active site of acetylcholinesterase. Conclusion: Studied compounds could be potential leads for discovery of novel anti-Alzheimer agents in the future.

  6. Synthesis and quantitative structure-activity relationship (QSAR) study of novel N-arylsulfonyl-3-acylindole arylcarbonyl hydrazone derivatives as nematicidal agents.

    Science.gov (United States)

    Che, Zhiping; Zhang, Shaoyong; Shao, Yonghua; Fan, Lingling; Xu, Hui; Yu, Xiang; Zhi, Xiaoyan; Yao, Xiaojun; Zhang, Rui

    2013-06-19

    In continuation of our program aimed at the discovery and development of natural-product-based pesticidal agents, 54 novel N-arylsulfonyl-3-acylindole arylcarbonyl hydrazone derivatives were prepared, and their structures were well characterized by ¹H NMR, ¹³C NMR, HRMS, ESI-MS, and mp. Their nematicidal activity was evaluated against that of the pine wood nematode, Bursaphelenchus xylophilus in vivo. Among all of the derivatives, especially V-12 and V-39 displayed the best promising nematicidal activity with LC₅₀ values of 1.0969 and 1.2632 mg/L, respectively. This suggested that introduction of R¹ and R² together as the electron-withdrawing substituents, R³ as the methyl group, and R⁴ as the phenyl with the electron-donating substituents could be taken into account for further preparation of these kinds of compounds as nematicidal agents. Six selected descriptors are a WHIM descriptor (E1m), two GETAWAY descriptors (R1m+ and R3m+), a Burden eigenvalues descriptor (BEHm8), and two edge-adjacency index descriptors (EEig05x and EEig13d). Quantitative structure-activity relationship (QSAR) studies demonstrated that the structural factors, such as molecular mass (a negative correlation with the bioactivity) and molecular polarity (a positive correlation with bioactivity), are likely to govern the nematicidal activities of these compounds. For this model, the correlation coefficient (R²(training set)), the leave-one-out cross-validation correlation coefficient (Q²(LOO)), and the 7-fold cross-validation correlation coefficient (Q²(7-fold)) were 0.791, 0.701, and 0.715, respectively. The external cross-validation correlation coefficient (Q²ext) and the root-mean-square error for the test set (RMSE(test set)) were 0.774 and 3.412, respectively. This study will pave the way for future design, structural modification, and development of indole derivatives as nematicidal agents.

  7. Replacement of Oxygen by Sulfur in Small Organic Molecules. 3. Theoretical Studies on the Tautomeric Equilibria of the 2OH and 4OH-Substituted Oxazole and Thiazole and the 3OH and 4OH-Substituted Isoxazole and Isothiazole in the Isolated State and in Solution

    Directory of Open Access Journals (Sweden)

    Peter I. Nagy

    2016-07-01

    Full Text Available This follow-up paper completes the author’s investigations to explore the in-solution structural preferences and relative free energies of all OH-substituted oxazole, thiazole, isoxazole, and isothiazole systems. The polarizable continuum dielectric solvent method calculations in the integral-equation formalism (IEF-PCM were performed at the DFT/B97D/aug-cc-pv(q+(dz level for the stable neutral tautomers with geometries optimized in dichloromethane and aqueous solution. With the exception of the predictions for the predominant tautomers of the 3OH isoxazole and isothiazole, the results of the IEF-PCM calculations for identifying the most stable tautomer of the given species in the two selected solvents agreed with those from experimental investigations. The calculations predict that the hydroxy proton, with the exception for the 4OH isoxazole and 4OH isothiazole, moves preferentially to the ring nitrogen or to a ring carbon atom in parallel with the development of a C=O group. The remaining, low-fraction OH tautomers will not be observable in the equilibrium compositions. Relative solvation free energies obtained by the free energy perturbation method implemented in Monte Carlo simulations are in moderate accord with the IEF-PCM results, but consideration of the ΔGsolv/MC values in calculating ΔGstot maintains the tautomeric preferences. It was revealed from the Monte Carlo solution structure analyses that the S atom is not a hydrogen-bond acceptor in any OH-substituted thiazole or isothiazole, and the OH-substituted isoxazole and oxazole ring oxygens may act as a weak hydrogen-bond acceptor at most. The molecules form 1.0−3.4 solute−water hydrogen bonds in generally unexplored numbers at some specific solute sites. Nonetheless, hydrogen-bond formation is favorable with the NH, C=O and OH groups.

  8. Structure-activity relationships and docking studies of synthetic 2-arylindole derivatives determined with aromatase and quinone reductase 1.

    Science.gov (United States)

    Prior, Allan M; Yu, Xufen; Park, Eun-Jung; Kondratyuk, Tamara P; Lin, Yan; Pezzuto, John M; Sun, Dianqing

    2017-12-15

    In our ongoing effort of discovering anticancer and chemopreventive agents, a series of 2-arylindole derivatives were synthesized and evaluated toward aromatase and quinone reductase 1 (QR1). Biological evaluation revealed that several compounds (e.g., 2d, IC 50  = 1.61 μM; 21, IC 50  = 3.05 μM; and 27, IC 50  = 3.34 μM) showed aromatase inhibitory activity with half maximal inhibitory concentration (IC 50 ) values in the low micromolar concentrations. With regard to the QR1 induction activity, 11 exhibited the highest QR1 induction ratio (IR) with a low concentration to double activity (CD) value (IR = 8.34, CD = 2.75 μM), while 7 showed the most potent CD value of 1.12 μM. A dual acting compound 24 showed aromatase inhibition (IC 50  = 9.00 μM) as well as QR1 induction (CD = 5.76 μM) activities. Computational docking studies using CDOCKER (Discovery Studio 3.5) provided insight in regard to the potential binding modes of 2-arylindoles within the aromatase active site. Predominantly, the 2-arylindoles preferred binding with the 2-aryl group toward a small hydrophobic pocket within the active site. The C-5 electron withdrawing group on indole was predicted to have an important role and formed a hydrogen bond with Ser478 (OH). Alternatively, meta-pyridyl analogs may orient with the pyridyl 3'-nitrogen coordinating with the heme group. Copyright © 2017 Elsevier Ltd. All rights reserved.

  9. Interest rate derivatives

    DEFF Research Database (Denmark)

    Svenstrup, Mikkel

    This Ph.D. thesis consists of four self-contained essays on valuation of interest rate derivatives. In particular derivatives related to management of interest rate risk care are considered.......This Ph.D. thesis consists of four self-contained essays on valuation of interest rate derivatives. In particular derivatives related to management of interest rate risk care are considered....

  10. Generalized Riemann derivative

    Directory of Open Access Journals (Sweden)

    Sorin Radulescu

    2013-03-01

    Full Text Available Initiated by Marshall Ash in 1966, the study of generalized Riemann derivative draw significant attention of the mathematical community and numerous studies where carried out since then. One of the major areas that benefits from these developments is the numerical analysis, as the use of generalized Riemann derivatives leads to solving a wider class of problems that are not solvable with the classical tools. This article studies the generalized Riemann derivative and its properties and establishes relationships between Riemann generalized derivative and the classical one. The existence of classical derivative implies the existence of the Riemann generalized derivative, and we study conditions necessary for the generalized Riemann derivative to imply the existence of the classical derivative. Furthermore, we provide conditions on the generalized Riemann derivative that are sufficient for the existence of the classical derivative.

  11. Synthetic Bioluminescent Coelenterazine Derivatives.

    Science.gov (United States)

    Nishihara, Ryo; Citterio, Daniel; Suzuki, Koji

    2016-01-01

    The development of coelenterazine (CTZ) derivatives resulting in superior optical characteristics is an efficient method to extend the range of its possible applications. Here, we describe the synthesis of three C-6 substituted CTZ derivatives retaining the recognition by Renilla luciferase (RLuc) and its derivatives. The novel derivatives are useful as bright blue-shifted CTZ derivatives, which can be used as an alternative to hitherto reported compound DeepBlueC™.

  12. Intrarectal artemisinin derivatives

    NARCIS (Netherlands)

    Nosten, F.; van Vugt, M.; White, N. J.

    1998-01-01

    The artemisinin derivatives are the most potent antimalarials. They are rapidly absorbed orally, parenterally and intra-rectally. The latter mode of administration is particularly interesting in rural tropics. Preliminary studies have shown that artemisinin and its derivatives artesunate and

  13. Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions

    Directory of Open Access Journals (Sweden)

    Firouzeh Nemati

    2012-01-01

    Full Text Available Ab initio calculation at RHF/6-31G* level of theory for geometry optimization of conformers of N-benzyl-2-phenylpyridinium ions are reported. The series of electron-withdrawing and electron-donating groups have been replaced by 3-H phenyl and benzyl of N-benzyl-2-phenylpyridinium ions and the energy difference between the syn- and anti- forms discussed in terms of π-π stacking.

  14. The Ungraded Derived Category

    OpenAIRE

    Stai, Torkil Utvik

    2012-01-01

    By means of the ungraded derived category we prove that the orbit category of the bounded derived category of an iterated tilted algebra with respect to translation is triangulated in such a way that the canonical functor from the bounded derived category to the orbit category becomes a triangle functor.

  15. Sterically hindered electron-withdrawing ligands: the reactions of N-carbazolyl phosphines with rhodium and palladium centres.

    Science.gov (United States)

    Burrows, Andrew D; Mahon, Mary F; Varrone, Maurizio

    2004-10-21

    The series of N-carbazolyl phosphines PPh(3-n)(NC(12)H(8))(n)(n= 1, L1; n= 2, L2; n= 3, L3) has been synthesised using BuLi to generate the N-carbazolyl lithium salt, followed by reaction with the appropriate chlorophosphine. The reactions between [Rh(mu-Cl)(CO)(2)](2) and four equivalents of L1 or L2 gave [RhCl(CO)(L1)(2)] 1 and [RhCl(CO)(L2)(2)] 2, though attempts to synthesise the analogous complex using L3 resulted in the formation of [Rh(mu-Cl)(CO)(L3)](2) 3 instead. The inability of L3 to cleave the chloride bridges can be related to its considerable steric requirements. The electronic properties of L1-3 were assessed by comparison of the nu(CO) values of the [Rh(acac)(CO)(L1-3)] complexes 4-6. The increase in number of N-carbazolyl substituents at the phosphorus atom results in a decrease of the sigma-donor and increase in the pi-acceptor character in the order L1 L2 L1-3 with [PdCl(2)(cod)] only L1 was able to displace cod from the metal centre and form [PdCl(2)(L1)(2)] 7. The use of [PdCl(2)(NCMe)(2)] instead of [PdCl(2)(cod)] resulted in the formation of the complexes [PdCl(2)(L1)(2)] 7 from L1, the cyclometallated complex [Pd(mu-Cl)[P(NC(12)H(8))(2)(NC(12)H(7))-kappa(2)P,C

  16. L-carnitine significantly decreased aging of rat adipose tissue-derived mesenchymal stem cells.

    Science.gov (United States)

    Mobarak, Halimeh; Fathi, Ezzatollah; Farahzadi, Raheleh; Zarghami, Nosratollah; Javanmardi, Sara

    2017-03-01

    Mesenchymal stem cells are undifferentiated cells that have the ability to divide continuously and tissue regeneration potential during the transplantation. Aging and loss of cell survival, is one of the main problems in cell therapy. Since the production of free radicals in the aging process is effective, the use of antioxidant compounds can help in scavenging free radicals and prevent the aging of cells. The aim of this study is evaluate the effects of L-carnitine (LC) on proliferation and aging of rat adipose tissue-derived mesenchymal stem cells (rADSC). rADSCs were isolated from inguinal region of 5 male Rattus rats. Oil red-O, alizarin red-S and toluidine blue staining were performed to evaluate the adipogenic, osteogenic and chondrogenic differentiation of rADSCs, respectively. Flow cytometric analysis was done for investigating the cell surface markers. The methyl thiazol tetrazolium (MTT) method was used to determine the cell proliferation of rADSCs following exposure to different concentrations of LC. rADSCs aging was evaluated by beta-galactosidase staining. The results showed significant proliferation of rADSCs 48 h after treatment with concentrations of 0.2 mM LC. In addition, in the presence of 0.2 mM LC, rADSCs appeared to be growing faster than control group and 0.2 mM LC supplementation could significantly decrease the population doubling time and aging of rADSCs. It seems that LC would be a good antioxidant to improve lifespan of rADSCs due to the decrease in aging.

  17. Inhibition of Ocular Aldose Reductase by a New Benzofuroxane Derivative Ameliorates Rat Endotoxic Uveitis

    Directory of Open Access Journals (Sweden)

    C. Di Filippo

    2014-01-01

    Full Text Available The study investigated the effects of the aldose reductase (AR inhibitor benzofuroxane derivative 5(6-(benzo[d]thiazol-2-ylmethoxy benzofuroxane (herein referred to as BF-5m on the biochemical and tissue alterations induced by endotoxic uveitis in rats. BF-5m has been administered directly into the vitreous, in order to assess the expression and levels of (i inflammatory markers such as the ocular ubiquitin-proteasome system, NF-κB, TNF-α, and MCP-1; (ii prooxidant and antioxidant markers such as nitrotyrosine, manganese superoxide dismutase (MnSOD, and glutathione peroxidase (GPX; (iii apoptotic/antiapoptotic factors caspases and Bcl-xl; (iv markers of endothelial progenitor cells (EPCs recruitment such as CD34 and CD117. 5 μL of BF-5m (0.01; 0.05; and 0.1 μM into the right eye decreased in a dose-dependent manner the LPS-induced inflammation of the eye, reporting a clinical score 1. It reduced the ocular levels of ubiquitin, 20S and 26S proteasome subunits, NF-κB subunits, TNF-α, MCP-1, and nitrotyrosine. BF-5m ameliorated LPS-induced decrease in levels of MnSOD and GPX. Antiapoptotic effects were seen from BF-5m by monitoring the expression of Bcl-xl, an antiapoptotic protein. Similarly, BF-5m increased recruitment of the EPCs within the eye, as evidenced by CD34 and CD117 antibodies.

  18. Taxation of Derivatives

    DEFF Research Database (Denmark)

    Dyppel, Katja Joo

    2013-01-01

    The main objective for this thesis is to analyse and systematise the Danish legislation on taxation of derivatives. According to financial terminology, a derivative is a financial instrument. Its value is derived from changes in the value of one or more underlying assets.The most common derivatives...... with the scope of sections 29-33 of the Danish Act on Taxation of Gains and Losses on Claims and Debt and the tax consequences for the covered financial contracts. In the analysis of taxation of derivatives, the fundamental issues of qualification and tax treatment of the instruments are dealt with....... are known as futures, forwards, options and swaps. Derivatives are traded for the purpose of hedging financial or business risk, speculating in future spot prices and taking advantage of arbitrage opportunities. This market has increased tremendously in recent years. The term derivative is not used...

  19. Design, synthesis, antiviral activity and three-dimensional quantitative structure-activity relationship study of novel 1,4-pentadien-3-one derivatives containing the 1,3,4-oxadiazole moiety.

    Science.gov (United States)

    Gan, Xiuhai; Hu, Deyu; Li, Pei; Wu, Jian; Chen, Xuewen; Xue, Wei; Song, Baoan

    2016-03-01

    1,4-Pentadien-3-one and 1,3,4-oxadiazole derivatives possess good antiviral activities, and their substructure units are usually used in antiviral agent design. In order to discover novel molecules with high antiviral activities, a series of 1,4-pentadien-3-one derivatives containing the 1,3,4-oxadiazole moiety were designed and synthesised. Bioassays showed that most of the title compounds exhibited good inhibitory activities against tobacco mosaic virus (TMV) in vivo. The compound 8f possessing the best protective activity against TMV had an EC50 value of 135.56 mg L(-1) , which was superior to that of ribavirin (435.99 mg L(-1) ). Comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) techniques were used in three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of protective activities, with values of q(2) and r(2) for the CoMFA and CoMSIA models of 0.751 and 0.775 and 0.936 and 0.925 respectively. Compound 8k with higher protective activity (EC50 = 123.53 mg L(-1) ) according to bioassay was designed and synthesised on the basis of the 3D-QSAR models. Some of the title compounds displayed good antiviral activities. 3D-QSAR models revealed that the appropriate compact electron-withdrawing and hydrophobic group at the benzene ring could enhance antiviral activity. These results could provide important structural insights for the design of highly active 1,4-pentadien-3-one derivatives. © 2015 Society of Chemical Industry.

  20. Higher derivative mimetic gravity

    Science.gov (United States)

    Gorji, Mohammad Ali; Mansoori, Seyed Ali Hosseini; Firouzjahi, Hassan

    2018-01-01

    We study cosmological perturbations in mimetic gravity in the presence of classified higher derivative terms which can make the mimetic perturbations stable. We show that the quadratic higher derivative terms which are independent of curvature and the cubic higher derivative terms which come from curvature corrections are sufficient to remove instabilities in mimetic perturbations. The classified higher derivative terms have the same dimensions but they contribute differently in the background and perturbed equations. Therefore, we can control both the background and the perturbation equations allowing us to construct the higher derivative extension of mimetic dark matter and the mimetic nonsingular bouncing scenarios. The latter can be thought as a new higher derivative effective action for the loop quantum cosmology scenario in which the equations of motion coincide with those suggested by loop quantum cosmology. We investigate a possible connection between the mimetic cosmology and the Randall-Sundrum cosmology.

  1. Derivative actions in China

    OpenAIRE

    Lin, Shaowei

    2014-01-01

    The enactment of derivative action was expected to be actively used by shareholders to protect their interests. In fact, it turned out that this reform effort seemed futile as the right to engage in such actions was rarely exercised. This raises a question about the role of derivative actions in China; namely, should a derivative action system play a key role in protecting shareholder interests? If the answer is positive, the next question is how such a system could be improved...

  2. Global Derivatives Market

    Directory of Open Access Journals (Sweden)

    Stankovska Aleksandra

    2017-06-01

    Full Text Available Globalization of financial markets led to the enormous growth of volume and diversification of financial transactions. Financial derivatives were the basic elements of this growth. Derivatives play a useful and important role in hedging and risk management, but they also pose several dangers to the stability of financial markets and thereby the overall economy. Derivatives are used to hedge and speculate the risk associated with commerce and finance.

  3. Endohedral Metallofullerene Derivatives

    Science.gov (United States)

    Dorn, Harry C. (Inventor); Iezzi, Erick B. (Inventor); Duchamp, James (Inventor)

    2008-01-01

    Trimetallic nitride endohedral metallofullerene derivatives and their preparation are described. The trimetallic nitride endohedral metallofullerene derivatives have the general formula A(sub 3-n)X(sub n)@C(sub m)(R) where n ranges from 0 to 3, A and X may be trivalent metals and may be either rare earth metal or group IIIB metals, m is between about 60 and about 200, and R is preferably an organic group. Derivatives where the R group forms cyclized derivatives with the fullerene cage are also described.

  4. Potential antiproliferative effect of isoxazolo- and thiazolo coumarin derivatives on breast cancer mediated bone and lung metastases

    Directory of Open Access Journals (Sweden)

    Ballazhi Lulzime

    2015-03-01

    Full Text Available The study highlights the current progress in the development of coumarin scaffolds for drug discovery as novel anticancer agents in metastatic breast cancer. Eight compounds, combining the coumarin core and five membered heterocycles (isoxazoles and thiazoles in hydrazinyldiene- -chroman-2,4-diones, were characterized in terms of a potential antiproliferative effect on bone (SCP1833 and lung (SCP4175 metastatic breast cancer cell lines using the 3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide assay. Cell viability was evaluated after 48 and 72 h of treatment and the 50 % inhibitory concentrations were determined. The results demonstrated dose- and time-dependent activity, with the most potent molecules having a thiazole moiety, without or with additional methyl group(s attached to the carbon(s at position(s 5 and/or 4 in the thiazole ring. These molecules possessed significantly higher potency against both test cell lines compared to 4-hydroxycoumarin

  5. Synthesis of 17β-N-arylcarbamoylandrost-4-en-3-one derivatives and their anti-proliferative effect on human androgen-sensitive LNCaP cell line.

    Science.gov (United States)

    Cortés-Benítez, Francisco; Cabeza, Marisa; Ramírez-Apan, María Teresa; Alvarez-Manrique, Berenice; Bratoeff, Eugene

    2016-10-04

    In this study, we report the synthesis and anti-proliferative effect of a set of eight androst-4-ene-3-one derivatives with different arylcarbamoyl groups at C-17. The novel compounds were prepared from commercially available 3β-hydroxy-5-pregnen-20-one and evaluated against the androgen-sensitive human prostate adenocarcinoma LNCaP cell line. The cancerous cells were exposed to 50 μM of each compound and the proliferating agent testosterone (T) or dihydrotestosterone (DHT). The most potent compounds from this assay were further tested against the androgen-insensitive PC3 cell line. We also demonstrate the activity of these compounds on rat peripheral blood mononuclear cells for comparison. Both 17β-N-[3,5-bis(trifluoromethyl)phenylcarbamoyl]androst-4-ene-3-one (6f) and 17β-N-(1,3-thiazol-2-ylcarbamoyl)androst-4-ene-3-one (6g) exhibited a higher growth inhibitory effect than commercially available drugs finasteride, flutamide and ketoconazole on LNCaP cells in the presence and absence of androgens. In addition, 6f and 6g demonstrated high potency on PC3 cells suggesting an androgen-independent anti-proliferative effect. Moreover, the novel compounds showed a small effect on rat mononuclear cells, an indication of low toxicity. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  6. Diversity-oriented sustainable synthesis of antimicrobial spiropyrrolidine/thiapyrrolizidine oxindole derivatives: New ligands for a metallo-β-lactamase from Klebsiella pneumonia.

    Science.gov (United States)

    Dandia, Anshu; Khan, Shahnawaz; Soni, Pragya; Indora, Aayushi; Mahawar, Dinesh Kumar; Pandya, Prateek; Chauhan, Chetan Singh

    2017-07-01

    A simple, environmentally benign and highly proficient microwave assisted one-pot approach for the synthesis of antimicrobial spiropyrrolidine/thiapyrrolizidine oxindole derivatives is reported assembling two pharmacophoric moieties (1,3-indanedione and pyrrolidine/thiapyrrolizidine) in a single molecular framework via three-component 1,3-dipolar cycloaddition reaction of substituted isatin, sarcosine/1,3-thiazoles-4-carboxylic acid and Knoevenagel adduct (2-Cyano-3-phenyl-acrylic acid ethyl ester or 2-Benzylidene-malononitrile) in 2,2,2-trifluoroethanol as a reusable green solvent. Good functional group tolerance and broad scope of usable substrates are other prominent features of the present methodology with high degree of chemo-, regio- and stereoselectivity. The stereochemistry of synthesized compounds was confirmed by single crystal X-ray analysis. All the synthetic compounds were examined for their antimicrobial potential. The synthesized compounds having pyrrolothiazole moiety showed excellent activity against K. pneumoniae as compared to others and even more inhibitory activity than the mentioned drugs, i.e. compounds 6a (MIC=0.09μg/mL), 6b (MIC=0.045μg/mL), 6c (MIC=0.005μg/mL), 6d (MIC=0.19μg/mL). Additionally, compound 6c has shown better binding affinity against New Delhi Metallo-beta-Lactamase-1 (NDM-1) protein in computational docking studies. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. The Dangers of Derivatives.

    Science.gov (United States)

    Blumenstyk, Goldie

    1994-01-01

    Heavy investment in derivatives, whose value derives from the price movement of some underlying security, has meant heavy losses for some colleges and universities despite the fact that institutional investors are required to assure that they understand the risks of such investment. (MSE)

  8. Quantum chemical exploration of the intramolecular hydrogen bond interaction in 2-thiazol-2-yl-phenol and 2-benzothiazol-2-yl-phenol in the context of excited-state intramolecular proton transfer: a focus on the covalency in hydrogen bond.

    Science.gov (United States)

    Paul, Bijan Kumar; Ganguly, Aniruddha; Guchhait, Nikhil

    2014-10-15

    The present work demonstrates a computational exploration of the intramolecular H-bond (IMHB) interaction in two model heterocyclic compounds - 2-thiazol-2-yl-phenol (2T2YP) and 2-benzothiazol-2-yl-phenol (2B2YP) by meticulous application of various quantum chemical tools. Major emphasis is rendered on the analysis of IMHB interaction by calculation of electron density ρ(r) and Laplacian ∇(2)ρ(r) at the bond critical point using the Atoms-In-Molecule methodology. Topological features based on ρ(r) suggest that at equilibrium geometry the IMHB interaction develops certain characteristics typical of a covalent interaction. The interplay between aromaticity and Resonance-Assisted H-Bond (RAHB) has also been discussed using both geometrical and magnetic criteria. The occurrence of IMHB interaction in 2T2YP and 2B2YP has also been criticized under the provision of the Natural Bond Orbital (NBO) analysis. The ESIPT phenomenon in the molecular systems is also critically addressed on the lexicon of potential energy surface (PES) analysis. Copyright © 2014 Elsevier B.V. All rights reserved.

  9. ASTEROID LIGHTCURVE DERIVED DATA

    Data.gov (United States)

    National Aeronautics and Space Administration — This is a compilation of published rotational parameters derived from lightcurve data for asteroids, based on the Warner et al. (2009) Asteroid Lightcurve Database....

  10. Teaching Cournot without Derivatives.

    Science.gov (United States)

    Dufwenberg, Martin

    2001-01-01

    Presents a simple technique for teaching the Cournot model to first-year microeconomic students. Involves demonstrating, without the use of derivatives, that out of all rectangles with a common perimeter, the square has the greatest area. (RLH)

  11. The azobenzene derivatives

    Science.gov (United States)

    Ionita, Ionica; Radulescu, Cristiana; Poinescu, Aurora Anca; Anghelina, Florina Violeta; Bunghez, Raluca; Ion, Rodica-Mariana

    2015-02-01

    Azobenzene derivatives constitute a group of dyes which have photochromic properties and have been investigated as promising systems for diverse applications in the unconventional optic area, their properties can be moulded with help of light.

  12. Amphetamine derivative related deaths.

    Science.gov (United States)

    Lora-Tamayo, C; Tena, T; Rodríguez, A

    1997-02-28

    Amphetamine its methylendioxy (methylendioxyamphetamine methylenedioxymethylamphetamine, methylenedioxyethylamphetamine) and methoxy derivatives (p-methoxyamphetamine and p-methoxymethylamphetamine) are widely abused in Spanish society. We present here the results of a systematic study of all cases of deaths brought to the attention of the Madrid department of the Instituto Nacional de Toxicologia from 1993 to 1995 in which some of these drugs have been found in the cadaveric blood. The cases were divided into three categories: amphetamine and derivatives, amphetamines and alcohol, amphetamines and other drugs. Data on age, sex, clinical symptoms, morphological findings, circumstances of death, when known, and concentration of amphetamine derivatives, alcohol and other drugs in blood are given for each group. The information provided here may prove to be useful for the forensic interpretation of deaths which are directly or indirectly related to abuse of amphetamine derivatives.

  13. Brain derived neurotrophic factor

    DEFF Research Database (Denmark)

    Mitchelmore, Cathy; Gede, Lene

    2014-01-01

    Brain Derived Neurotrophic Factor (BDNF) is a neurotrophin with important functions in neuronal development and neuroplasticity. Accumulating evidence suggests that alterations in BDNF expression levels underlie a variety of psychiatric and neurological disorders. Indeed, BDNF therapies are curre......Brain Derived Neurotrophic Factor (BDNF) is a neurotrophin with important functions in neuronal development and neuroplasticity. Accumulating evidence suggests that alterations in BDNF expression levels underlie a variety of psychiatric and neurological disorders. Indeed, BDNF therapies...

  14. American derivatives : a review

    OpenAIRE

    Aase, Knut K.

    1997-01-01

    The paper gives an overview over the theory of pricing and hedging financial derivatives that can be exercised at any time during a fixed time interval [0, T]. The analysis makes use of the theory of optimal stopping, and as such it constitutes an interesting application of probability theory to the theory of financial economics. In this paper we concentrate on the main principles involved only, which means, for example, that we abstract from derivatives where the underlying asset pays ou...

  15. Granin-derived peptides.

    Science.gov (United States)

    Troger, Josef; Theurl, Markus; Kirchmair, Rudolf; Pasqua, Teresa; Tota, Bruno; Angelone, Tommaso; Cerra, Maria C; Nowosielski, Yvonne; Mätzler, Raphaela; Troger, Jasmin; Gayen, Jaur R; Trudeau, Vance; Corti, Angelo; Helle, Karen B

    2017-07-01

    The granin family comprises altogether 7 different proteins originating from the diffuse neuroendocrine system and elements of the central and peripheral nervous systems. The family is dominated by three uniquely acidic members, namely chromogranin A (CgA), chromogranin B (CgB) and secretogranin II (SgII). Since the late 1980s it has become evident that these proteins are proteolytically processed, intragranularly and/or extracellularly into a range of biologically active peptides; a number of them with regulatory properties of physiological and/or pathophysiological significance. The aim of this comprehensive overview is to provide an up-to-date insight into the distribution and properties of the well established granin-derived peptides and their putative roles in homeostatic regulations. Hence, focus is directed to peptides derived from the three main granins, e.g. to the chromogranin A derived vasostatins, betagranins, pancreastatin and catestatins, the chromogranin B-derived secretolytin and the secretogranin II-derived secretoneurin (SN). In addition, the distribution and properties of the chromogranin A-derived peptides prochromacin, chromofungin, WE14, parastatin, GE-25 and serpinins, the CgB-peptide PE-11 and the SgII-peptides EM66 and manserin will also be commented on. Finally, the opposing effects of the CgA-derived vasostatin-I and catestatin and the SgII-derived peptide SN on the integrity of the vasculature, myocardial contractility, angiogenesis in wound healing, inflammatory conditions and tumors will be discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Semisynthetic Derivatives of Epothilones

    Science.gov (United States)

    Altmann, Karl-Heinz

    Semisynthetic derivatives of natural products traditionally occupy a prominent space in natural-product-based drug discovery (1, 2). As many biologically active natural products exhibit a high degree of structural complexity (3), the chemical derivatization of material isolated from natural sources often represents the only feasible means (or at least the only economically viable approach) to explore structure-activity-relationships (SAR) and to produce analogs with more favorable pharmacokinetic and pharmacological properties than the natural product lead. Examples of clinically important drugs that are semisynthetic derivatives of natural products exist in virtually all disease areas (1, 2); in the treatment of cancer this includes compounds such as etoposide or teniposide (derived from podophyllotoxin) (4-6), irinotecan and topotecan (derived from camptothecin) (7-9), or docetaxel (derived from 10-deacetylbaccatin III) (10, 11). Even for taxol (11), which is a natural product (12), the sustained supply of sufficient quantities of material for widespread clinical use could only be secured through the development of a semisynthetic production process from another natural product, namely, 10-deacetylbaccatin III (13). In light of these facts, it is not surprising that semisynthesis approaches have also featured prominently in the elucidation of the SAR for epothilones and in the discovery of a number of clinical development candidates.

  17. Novel levamisole derivative induces extrinsic pathway of apoptosis in cancer cells and inhibits tumor progression in mice.

    Science.gov (United States)

    Hegde, Mahesh; Karki, Subhas S; Thomas, Elizabeth; Kumar, Sujeet; Panjamurthy, Kuppusamy; Ranganatha, Somasagara R; Rangappa, Kanchugarakoppal S; Choudhary, Bibha; Raghavan, Sathees C

    2012-01-01

    Levamisole, an imidazo(2,1-b)thiazole derivative, has been reported to be a potential antitumor agent. In the present study, we have investigated the mechanism of action of one of the recently identified analogues, 4a (2-benzyl-6-(4'-fluorophenyl)-5-thiocyanato-imidazo[2,1-b][1], [3], [4]thiadiazole). ROS production and expression of various apoptotic proteins were measured following 4a treatment in leukemia cell lines. Tumor animal models were used to evaluate the effect of 4a in comparison with Levamisole on progression of breast adenocarcinoma and survival. Immunohistochemistry and western blotting studies were performed to understand the mechanism of 4a action both ex vivo and in vivo. We have determined the IC(50) value of 4a in many leukemic and breast cancer cell lines and found CEM cells most sensitive (IC(50) 5 µM). Results showed that 4a treatment leads to the accumulation of ROS. Western blot analysis showed upregulation of pro-apoptotic proteins t-BID and BAX, upon treatment with 4a. Besides, dose-dependent activation of p53 along with FAS, FAS-L, and cleavage of CASPASE-8 suggest that it induces death receptor mediated apoptotic pathway in CEM cells. More importantly, we observed a reduction in tumor growth and significant increase in survival upon oral administration of 4a (20 mg/kg, six doses) in mice. In comparison, 4a was found to be more potent than its parental analogue Levamisole based on both ex vivo and in vivo studies. Further, immunohistochemistry and western blotting studies indicate that 4a treatment led to abrogation of tumor cell proliferation and activation of apoptosis by the extrinsic pathway even in animal models. Thus, our results suggest that 4a could be used as a potent chemotherapeutic agent.

  18. Much enhanced catalytic reactivity of cobalt chlorin derivatives on two-electron reduction of dioxygen to produce hydrogen peroxide.

    Science.gov (United States)

    Mase, Kentaro; Ohkubo, Kei; Fukuzumi, Shunichi

    2015-02-16

    Effects of changes in the redox potential or configuration of cobalt chlorin derivatives (Co(II)(Chn) (n = 1-3)) on the catalytic mechanism and the activity of two-electron reduction of dioxygen (O2) were investigated based on the detailed kinetic study by spectroscopic and electrochemical measurements. Nonsubstituted cobalt chlorin complex (Co(II)(Ch1)) efficiently and selectively catalyzed two-electron reduction of dioxygen (O2) by a one-electron reductant (1,1'-dimethylferrocene) to produce hydrogen peroxide (H2O2) in the presence of perchloric acid (HClO4) in benzonitrile (PhCN) at 298 K. The detailed kinetic studies have revealed that the rate-determining step in the catalytic cycle is the proton-coupled electron transfer reduction of O2 with the protonated Co(II)(Ch1) complex ([Co(II)(Ch1H)](+)), where one-electron reduction potential of [Co(III)(Ch1)](+) was changed from 0.37 V (vs SCE) to 0.48 V by the addition of HClO4 due to the protonation of [Co(III)(Ch1)](+). The introduction of electron-withdrawing aldehyde group (position C-3) (Co(II)(Ch3)) and both methoxycarbonyl group (position C-13(2)) and aldehyde group (position C-3) (Co(II)(Ch2)) on the chlorin ligand resulted in the positive shifts of redox potential for Co(III/II) from 0.37 V to 0.45 and 0.40 V, respectively, whereas, in the presence of HClO4, no positive shifts of those redox potentials for [Co(III)(Chn)](+)/Co(II)(Chn) (n = 2, 3) were observed due to lower acceptability of protonation. As a result, such a change in redox property resulted in the enhancement of the catalytic reactivity, where the observed rate constant (kobs) value of Co(II)(Ch3) was 36-fold larger than that of Co(II)(Ch1).

  19. Methemoglobinemia Hemotoxicity of Some Antimalarial 8-Aminoquinoline Analogues and Their Hydroxylated Derivatives: Density Functional Theory Computation of Ionization Potentials.

    Science.gov (United States)

    Ding, Yuanqing; Liu, Haining; Tekwani, Babu L; Nanayakkara, N P Dhammika; Khan, Ikhlas A; Walker, Larry A; Doerksen, Robert J

    2016-07-18

    The administration of primaquine (PQ), an essential drug for the treatment and radical cure of malaria, can lead to methemoglobin formation and life-threatening hemolysis for glucose-6-phosphate dehydrogenase deficient patients. The ionization potential (IP, a quantitative measure of the ability to lose an electron) of the metabolites generated by antimalarial 8-aminoquinoline (8-AQ) drugs like PQ has been believed to be correlated in part to this methemoglobinemia hemotoxicity: the lower the IP of an 8-AQ derivative, the higher the concentration of methemoglobin generated. In this work, demethoxylated primaquine (AQ02) was employed as a model, by intensive computation at the B3LYP-SCRF(PCM)/6-311++G**//B3LYP/6-31G** level in water, to study the effects of hydroxylation at various positions on the ionization potential. Compared to the parent AQ02, the IPs of AQ02's metabolites hydroxylated at N1', C5, and C7 were lower by 61, 30, and 19 kJ/mol, respectively, while differences in the IP relative to PQ were small for hydroxylation at all other positions. The C6 position, at which the IP of the hydroxylated metabolite was greater than that of AQ02, by 2 kJ/mol, was found to be unique. Several literature and proposed 8-AQ analogues were studied to evaluate substituent effects on their potential to generate methemoglobin, with the finding that hydroxylations at N1' and C5 contribute the most to the potential hemotoxicity of PQ-based antimalarials, whereas hydroxylation at C7 has little effect. Phenoxylation at C5 in PQ-based 8-AQs can block the hydroxylation at C5 and reduce the potential for methemoglobin generation, while -CF3 and chlorines attached to the phenolic ring can further reduce the risk. The H-shift at N1' during the cationization of hydroxylated metabolites of 8-AQs sharply decreased their IPs, but this effect can be significantly reduced by the introduction of an electron-withdrawing group to the quinoline core. The results and this approach may be

  20. amino acid derivatives

    Indian Academy of Sciences (India)

    VENU KANDULA

    tor ligands in small libraries of flavone derivatives synthesized by solution phase combinatorial chemistry. Biochem. Biophys. Res. Commun. 249 481. 8. Hoult J R S, Moroney M A and Paya M 1994. Actions of flavonoids and coumarins on lipoxygenase and cyclooxygenase Methods. Enzymol. 234 443. 9. Parmar V S ...

  1. Original and Derived Judgment

    DEFF Research Database (Denmark)

    Foss, Kirsten; Foss, Nicolai Juul; Klein, Peter G.

    may delegate a wide range of decision rights to subordinates, who exercise derived judgment. We call these employees "proxy-entrepreneurs," and ask how the firm's or-ganizational structure — its formal and informal systems of rewards and punishments, rules for settling disputes and renegotiating...

  2. Original and Derived Judgment

    DEFF Research Database (Denmark)

    Foss, Kirsten; Foss, Nicolai Juul; Klein, Peter G.

    2007-01-01

    to subordinates, who exercise derived judgment. We call these employees `proxy-entrepreneurs', and ask how the firm's organizational structure - its formal and informal systems of rewards and punishments, rules for settling disputes and renegotiating agreements, means of evaluating performance and so on - can...

  3. Food derived carcinogenic amnoimidazoazaarenes

    DEFF Research Database (Denmark)

    Frandsen, Henrik

    found to be multiple organ carcinogens. The aminoimidazoazaarenes are metabolically activated by hydroxylation of the exocyclic aminogroup to the N-hydroxyamino derivative. The resultant proximate mutagens often need further activation by phase II transferases for formation of reactive species that form...

  4. Gorenstein derived functions

    DEFF Research Database (Denmark)

    Holm, Henrik Granau

    2004-01-01

    Over any associative ring R it is standard to derive HomR(􀀀;􀀀) using projective resolutions in the rst variable, or injective resolutions in the second variable, and doing this, one obtains Extn R(􀀀;􀀀) in both cases. We examine the situation where projective an...

  5. Petroleum-derived carbons

    Energy Technology Data Exchange (ETDEWEB)

    Bacha, J.D.; Newman, J.W.; White, J.L. (eds.)

    1986-01-01

    The 25 typescript papers in this volume derive from an ACS symposium held at an undisclosed site and date. They are concerned with such subjects as coke, carbon composites, the carbonization process, surface area, etc., and are accompanied by a 12-page index.

  6. Approximate *-derivations and approximate quadratic *-derivations on C*-algebras

    Directory of Open Access Journals (Sweden)

    Park Choonkil

    2011-01-01

    Full Text Available Abstract In this paper, we prove the stability of *-derivations and of quadratic *-derivations on Banach *-algebras. We moreover prove the superstability of *-derivations and of quadratic *-derivations on C*-algebras. 2000 Mathematics Subject Classification: 39B52; 47B47; 46L05; 39B72.

  7. Quinazolin-4-one derivatives

    DEFF Research Database (Denmark)

    Mosley, Cara A; Acker, Timothy M; Hansen, Kasper Bø

    2010-01-01

    We describe a new class of subunit-selective antagonists of N-methyl D-aspartate (NMDA)-selective ionotropic glutamate receptors that contain the (E)-3-phenyl-2-styrylquinazolin-4(3H)-one backbone. The inhibition of recombinant NMDA receptor function induced by these quinazolin-4-one derivatives ...... were identified with 50-fold selectivity for recombinant NR2C/D-containing receptors over NR2A/B containing receptors. These compounds represent a new class of noncompetitive subunit-selective NMDA receptor antagonists.......We describe a new class of subunit-selective antagonists of N-methyl D-aspartate (NMDA)-selective ionotropic glutamate receptors that contain the (E)-3-phenyl-2-styrylquinazolin-4(3H)-one backbone. The inhibition of recombinant NMDA receptor function induced by these quinazolin-4-one derivatives...

  8. 4-Aminoquinoline derivatives

    DEFF Research Database (Denmark)

    Singh, Shailja; Agarwal, Drishti; Sharma, Kumkum

    2016-01-01

    Synthetic quinoline derivatives continue to be considered as candidates for new drug discovery if they act against CQ-resistant strains of malaria even after the widespread emergence of resistance to CQ. In this study, we explored the activities of two series of new 4-aminoquinoline derivatives....... The ED50 values were calculated to be 2.062, 2.231, 1.431, 1.623 and 1.18 mg/kg of body weight for each of the compounds 1m, 1o, 2c, 2j and amodiaquine, respectively. Total doses of 500 mg/kg of body weight were well received. The study suggests that these new 4-aminoquinolines should be used...

  9. Essays on Derivatives Pricing

    DEFF Research Database (Denmark)

    Kokholm, Thomas

    The field of quantitative finance has been criticized in the mainstream media lately and been accused of being one of the causes of the financial crisis. Convenient as this explanation may be, my belief is that a part of the solution to the crisis is to use more (and not less) sophisticated...... financial models, and most importantly, to be aware of their limitations. Following that belief, this thesis consists of three independent and self-contained papers, all dealing with topics in derivatives pricing. The first paper considers the pricing of traffic light options, which are appropriate...... the market for multivariate credit instruments, we take a step back and focus on single-name default modeling and introduce two new model classes for modeling of the default time of a company. Finally, in the third paper we propose a consistent pricing model for index and volatility derivatives...

  10. Coordination Modes of a Schiff Base Derived from Substituted 2-Aminothiazole with Chromium(III, Manganese(II, Iron(II, Cobalt(II, Nickel(II and Copper(II Metal Ions: Synthesis, Spectroscopic and Antimicrobial Studies

    Directory of Open Access Journals (Sweden)

    Ambit Thakar

    2011-01-01

    Full Text Available Transition metal complexes of Cr(III, Mn(II, Fe(II, Co(II, Ni(II and Cu(II metal ions with general stoichiometry [ML2.2H2O] and [ML3], where M= Mn(II, Cr(III, Fe(II, Co(II, Ni(II and Cu(II, L= Schiff base derived from the condensation of 2-amino-4(4’-phenyl/methylphenyl-5-methyl-thiazole with 4-acetyl-1(3-chloro phenyl-3-methyl-2-pyrazoline-5-ones, have been synthesized and structurally characterized by elemental analysis, molar conductance measurements, magnetic susceptibility measurements and spectral techniques like IR, UV, 1H NMR, 13C NMR and Mass Spectra. All the complexes were found to be octahedral geometry. The ligand and its complexes have been screened for their antifungal and antibacterial activities against three fungi, i.e. Alternaria brassicae, Aspergillus niger and Fesarium oxysporum and two bacteria, i.e. Xanthomonas compestris and Pseudomonas aeruginosa.

  11. Inhibition of Viability, Proliferation, Cytokines Secretion, Surface Antigen Expression, and Adipogenic and Osteogenic Differentiation of Adipose-Derived Stem Cells by Seven-Day Exposure to 0.5 T Static Magnetic Fields

    Directory of Open Access Journals (Sweden)

    Jian Wang

    2016-01-01

    Full Text Available After seven-day exposure to 0.5-Tesla Static Magnetic Field (SMF, Adipose-derived Stem Cells (ASCs and those labeled by superparamagnetic iron oxide (SPIO nanoparticles were examined for viability by methyl thiazol tetrazolium (MTT assay, proliferation by cell counting and bromodeoxyuridine (BrdU incorporation, DNA integrity by single cell gel electrophoresis, surface antigen by flow cytometry analysis, and the expression of cytokines and genetic markers by reverse transcription-PCR and underwent adipogenic and osteogenic differentiation assessed by quantifying related specific genes expression. The SMF slightly reduced cell viability and proliferation and inhibited the expression of CD49d, CD54, and CD73 but did not damage DNA integrity. The SMF slightly downregulated the expression of cytokines including Vascular Endothelial Growth Factor (VEGF, Insulin-like Growth Factor-1 (IGF-1, Transforming Growth Factor Beta 1 (TGF-β1, genetic markers comprising Stem Cell Antigen-1 (Sca1, Octamer-4 (Oct-4, ATP-binding Cassette Subfamily B Member 1 (ABCB1, adipogenic marker genes containing Lipoprotein Lipase (LPL, Peroxisome Proliferator-Activated Receptor Gamma (PPAR-γ, and osteogenic marker genes including Secreted Phosphor-protein 1 (SPP1 and Osterix (OSX. Exposure to 0.5 T SMF for seven days inhibited viability, proliferation, surface antigen expression, cytokine secretion, stem cell genetic marker expression, and adipogenic and osteogenic differentiation but did not affect the DNA integrity in ASCs with or without SPIO labeling.

  12. Multifunctional Cinnamic Acid Derivatives

    Directory of Open Access Journals (Sweden)

    Aikaterini Peperidou

    2017-07-01

    Full Text Available Our research to discover potential new multitarget agents led to the synthesis of 10 novel derivatives of cinnamic acids and propranolol, atenolol, 1-adamantanol, naphth-1-ol, and (benzylamino ethan-1-ol. The synthesized molecules were evaluated as trypsin, lipoxygenase and lipid peroxidation inhibitors and for their cytotoxicity. Compound 2b derived from phenoxyphenyl cinnamic acid and propranolol showed the highest lipoxygenase (LOX inhibition (IC50 = 6 μΜ and antiproteolytic activity (IC50 = 0.425 μΜ. The conjugate 1a of simple cinnamic acid with propranolol showed the higher antiproteolytic activity (IC50 = 0.315 μΜ and good LOX inhibitory activity (IC50 = 66 μΜ. Compounds 3a and 3b, derived from methoxylated caffeic acid present a promising combination of in vitro inhibitory and antioxidative activities. The S isomer of 2b also presented an interesting multitarget biological profile in vitro. Molecular docking studies point to the fact that the theoretical results for LOX-inhibitor binding are identical to those from preliminary in vitro study.

  13. Credit derivatives and risk management

    OpenAIRE

    Gibson, Michael S.

    2007-01-01

    The striking growth of credit derivatives suggests that market participants find them to be useful tools for risk management. I illustrate the value of credit derivatives with three examples. A commercial bank can use credit derivatives to manage the risk of its loan portfolio. An investment bank can use credit derivatives to manage the risks it incurs when underwriting securities. An investor, such as an insurance company, asset manager, or hedge fund, can use credit derivatives to align its...

  14. Space Derived Air Monitor

    Science.gov (United States)

    1983-01-01

    COPAMS, Commonwealth of Pennsylvania Air Monitoring System, derives from technology involved in building unmanned spacecraft. The Nimbus spacecraft carried experimental sensors to measure temperature, pressure, ozone, and water vapor, and instruments for studying solar radiation and telemetry. The process which relayed these findings to Earth formed the basis for COPAMS. The COPAMS system consists of data acquisition units which measure and record pollution level, and sense wind speed and direction, etc. The findings are relayed to a central station where the information is computerized. The system is automatic and supplemented by PAQSS, PA Air Quality Surveillance System.

  15. pKa of the protonated Schiff base of bovine rhodopsin. A study with artificial pigments.

    OpenAIRE

    Steinberg, G; Ottolenghi, M; Sheves, M

    1993-01-01

    Artificial bovine rhodopsin pigments derived from synthetic retinal analogues carrying electron-withdrawing substituents (fluorine and chlorine) were prepared. The effects of the electron withdrawing substituents on the pKa values of the pigments and on the corresponding Schiff bases in solution were analyzed. The data suggest that the apparent pKa of the protonated Schiff base is above 16. However, the alternative possibility that the retinal Schiff base linkage in bovine rhodopsin is not ac...

  16. Certain legal aspects of derivatives.

    Science.gov (United States)

    Cloney, T J

    1994-01-01

    This article discusses legal characteristics of derivatives that a not-for-profit health care company may use in a conduit financing in which a governmental issuer issues bonds for the benefit of a health care company. This article also presents the Master Agreement promulgated by the International Swaps and Derivatives Association; discusses how to get out of a derivative; discusses the status of a derivative after insolvency of a counterparty; presents disclosure issues relating to documents prepared in connection with an issue of bonds; and describes the treatment of derivatives under commodities regulations. It concludes with a presentation of possible new regulations applying to derivatives.

  17. Generalized Derivations and Bilocal Jordan Derivations of Nest Algebras

    Directory of Open Access Journals (Sweden)

    Dangui Yan

    2011-01-01

    Full Text Available Let H be a complex Hilbert space and B(H the collection of all linear bounded operators, A is the closed subspace lattice including 0 an H, then A is a nest, accordingly alg A={T∈B(H:TN⊆N,  ∀N∈A} is a nest algebra. It will be shown that of nest algebra, generalized derivations are generalized inner derivations, and bilocal Jordan derivations are inner derivations.

  18. Acquiring Knowledge of Derived Nominals and Derived Adjectives in Context

    Science.gov (United States)

    Marinellie, Sally A.; Kneile, Lynn A.

    2012-01-01

    Purpose: This research investigated children's ability to acquire semantic and syntactic knowledge of derived nominals and derived adjectives in the context of short passages. The study also investigated the relation of morphological awareness and the ability to acquire knowledge of derived words in context. Method: A total of 106 children in…

  19. Experts' Understanding of Partial Derivatives Using the Partial Derivative Machine

    Science.gov (United States)

    Roundy, David; Weber, Eric; Dray, Tevian; Bajracharya, Rabindra R.; Dorko, Allison; Smith, Emily M.; Manogue, Corinne A.

    2015-01-01

    Partial derivatives are used in a variety of different ways within physics. Thermodynamics, in particular, uses partial derivatives in ways that students often find especially confusing. We are at the beginning of a study of the teaching of partial derivatives, with a goal of better aligning the teaching of multivariable calculus with the needs of…

  20. Elevation Derivatives for National Applications

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — Elevation Derivatives for National Applications (EDNA) is a seamless, nationwide, multi-layered three-dimensional (3D) hydrologic database derived from a version of...

  1. Experts’ understanding of partial derivatives using the partial derivative machine

    Directory of Open Access Journals (Sweden)

    David Roundy

    2015-09-01

    Full Text Available [This paper is part of the Focused Collection on Upper Division Physics Courses.] Partial derivatives are used in a variety of different ways within physics. Thermodynamics, in particular, uses partial derivatives in ways that students often find especially confusing. We are at the beginning of a study of the teaching of partial derivatives, with a goal of better aligning the teaching of multivariable calculus with the needs of students in STEM disciplines. In this paper, we report on an initial study of expert understanding of partial derivatives across three disciplines: physics, engineering, and mathematics. We report on the central research question of how disciplinary experts understand partial derivatives, and how their concept images of partial derivatives differ, with a focus on experimentally measured quantities. Using the partial derivative machine (PDM, we probed expert understanding of partial derivatives in an experimental context without a known functional form. In particular, we investigated which representations were cued by the experts’ interactions with the PDM. Whereas the physicists and engineers were quick to use measurements to find a numeric approximation for a derivative, the mathematicians repeatedly returned to speculation as to the functional form; although they were comfortable drawing qualitative conclusions about the system from measurements, they were reluctant to approximate the derivative through measurement. On a theoretical front, we found ways in which existing frameworks for the concept of derivative could be expanded to include numerical approximation.

  2. Algae Derived Biofuel

    Energy Technology Data Exchange (ETDEWEB)

    Jahan, Kauser [Rowan Univ., Glassboro, NJ (United States)

    2015-03-31

    One of the most promising fuel alternatives is algae biodiesel. Algae reproduce quickly, produce oils more efficiently than crop plants, and require relatively few nutrients for growth. These nutrients can potentially be derived from inexpensive waste sources such as flue gas and wastewater, providing a mutual benefit of helping to mitigate carbon dioxide waste. Algae can also be grown on land unsuitable for agricultural purposes, eliminating competition with food sources. This project focused on cultivating select algae species under various environmental conditions to optimize oil yield. Membrane studies were also conducted to transfer carbon di-oxide more efficiently. An LCA study was also conducted to investigate the energy intensive steps in algae cultivation.

  3. Dynamic Stability Derivatives

    Science.gov (United States)

    2015-06-01

    Pitching Rotations From Table 3-1Error! Reference source not found.for the pitch-rate characteristic motion  02 cos 1 cos( )a Uz q t      3-3 For...variables can be neglected. 3. All derivatives with respect to the rates-of-change of the motion variables may be neglected except uX  , uZ  , uM  , wX...sin( ) cos( ) u uZ Z Zu U         and 0cos( )v vY Y Yv U        The remaining relationships are obtained in the same manner and are

  4. SEMANTIC DERIVATION OF BORROWINGS

    Directory of Open Access Journals (Sweden)

    Shigapova, F.F.

    2017-09-01

    Full Text Available The author carried out the contrastive analysis of the word спикер borrowed into Russian from English and the English word speaker. The findings of the analysis include confirm (1 different derivational abilities and functions of the borrowed word and the native word; (2 distinctive features in the definitions, i.e. semantic structures, registered in monolingual non-abridged dictionaries; (3 heterogeneous parameters of frequencies recorded in the National Corpus of the Russian language and the British National Corpus; (4 absence of bilingual equivalent collocations with words спикер and speaker. The collocations with words studied revealed new lexical and connotative senses in the meaning of the word. Relevance of the study conducted is justified by the new facts revealed about the semantic adaptation of the borrowed word in the system of the Russian language and its paradigmatic and syntagmatic connections in the system of the recipient language.

  5. On Q-derived polynomials

    NARCIS (Netherlands)

    R.J. Stroeker (Roel)

    2002-01-01

    textabstractA Q-derived polynomial is a univariate polynomial, defined over the rationals, with the property that its zeros, and those of all its derivatives are rational numbers. There is a conjecture that says that Q-derived polynomials of degree 4 with distinct roots for themselves and all their

  6. On Q-derived polynomials

    NARCIS (Netherlands)

    R.J. Stroeker (Roel)

    2006-01-01

    textabstractA Q-derived polynomial is a univariate polynomial, defined over the rationals, with the property that its zeros, and those of all its derivatives are rational numbers. There is a conjecture that says that Q-derived polynomials of degree 4 with distinct roots for themselves and all their

  7. EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF); Scientific Opinion on Flavouring Group Evaluation 21, Revision 2 (FGE.21Rev2): Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29. Miscellaneous substances from chemical group 30

    DEFF Research Database (Denmark)

    Larsen, John Christian; Nørby, Karin Kristiane; Beltoft, Vibe Meister

    The Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids of the European Food Safety Authority was requested to evaluate 56 flavouring substances in the Flavouring Group Evaluation 21, Revision 2, using the Procedure in Commission Regulation (EC) No 1565/2000. Seven...

  8. Synthesis of some quinoline-pyrazoline-based naphthalenyl ...

    African Journals Online (AJOL)

    Purpose: To prepare and evaluate some quinoline-pyrazoline-based naphthalenyl thiazole derivatives as antimicrobial agents. Methods: Some quinoline-pyrazoline-based naphthalenyl thiazoles (5a-5e and 6a-6e) were prepared by reacting 5-(2-chloroquinolin-3-yl)-3-substitutedphenyl-4 ...

  9. Photophysical Properties of Benzoylgermane and para-Substituted Derivatives: Substituent Effects on Electronic Transitions.

    Science.gov (United States)

    Feuerstein, Wolfram; Höfener, Sebastian; Klopper, Wim; Lamparth, Iris; Moszner, Norbert; Barner-Kowollik, Christopher; Unterreiner, Andreas-N

    2016-11-04

    In the present study, a selection of basic substitution patterns on benzoyl(trimethyl)germane was investigated using time-dependent density-functional theory (TDDFT) to explore the influence on the stability and on the relative order of the lowest excited electronic states. The theoretical results are in agreement with absorption and fluorescence measurements. We show that electron-withdrawing groups decrease the energetic level of the lowest singlet and triplet state relative to the electron-pushing systems resulting in red-shifted radiative transitions (fluorescence). In the first triplet state electron-withdrawing groups lead to an increased dissociation barrier and a close approach with the singlet ground state before the transition state in the triplet state is reached, favoring radiationless ground-state recovery. The results are also in good agreement with empirical concepts of organic chemistry, therefore providing simple rules for synthetic strategies towards tuning the excited-state properties of benzoylgermanes. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. In-vitro antimicrobial screening and molecular docking studies of synthesized 2-chloro-N-(4-phenylthiazol-2-ylacetamide derivatives

    Directory of Open Access Journals (Sweden)

    Rahmat Ali

    2015-01-01

    Full Text Available Introduction: Glucosamine-6-phosphate (GlcN6P synthase biosynthetic pathway has been identified as potential targets for the development of new antimicrobial agents. Aim: A series of 2-chloro-N-(42-phenylthiazol-25-ylacetamide derivatives (3a-r was synthesized and evaluated their antimicrobial activity. Materials and Methods: The 2-chloro-N-(Para substituted phenylthiazol-25-yl acetamide (2a-c were synthesized by stirring intermediates (1a-c with 2-chloroacetylchloride in dichloromethane in the presence of K2CO3. The intermediate (2a-c were further reacted with different secondary amine such as pyrrolidine, N-methyl piperazine, N-ethyl piperazine, thiomorpholine, morpholine, piperidine etc in ethanol in presence of TEA Triethylamine (TEA to get desired compounds (3a-r. Compounds were characterized by a spectroscopic technique such as Fourier transform infraredFTIR, 1 H-NMR, 13 C-NMR, and mass spectrometry. The synthesized thiazole derivatives (3a-r were screened for anti-bacterial and anti-fungal activity against Escherichia coli, Staphylococcus aureus NCTC 6571, Pseudomonas aeruginosa NCTC 10662, CandidaC. albicans (MTCC-183, AspergillusA. niger (MTCC 281 NCTC 10418 and AspergillusA. flavus (MTCC 277. Result and Conclusion: The results of anti-bacterial screening revealed that among all the screened compounds, eight compounds viz. 3b, 3c, 3d, 3e, 3i, 3j, 3k, and 3p showed moderate to good anti-bacterial and antifungal activity having minimum inhibitory concentration (MIC between 6.25- and 25 µg/ml. While compound 3d showed the most promising antibacterial activity against E. coli and S. aureus, while the compound 3j showed promising antifungal activity with MIC value 6.25 µg/ml against C. albicans, A. niger and A. flavus. In addition, all these eight potential molecules were also examined for possible binding on enzyme GlcN6Pglucosamine-6-phosphate synthase by molecular docking studies on (PDB ID 1JXA.

  11. Hyperlanguage, derivation and genre

    Directory of Open Access Journals (Sweden)

    Maria Marta Furlanetto

    2012-07-01

    Full Text Available The present paper has as its background a research on the trends of derivation in cultivated Brazilian Portuguese, whose partial results have allowed a reflection on the synthesis-theme: the functioning of a hyperlanguage. A hyperlanguage (notion developed by Sylvain Auroux, serves subjects, spatially and temporally, with certain linguistic capacities, immersed in a world in which there are, among other things, technical artifacts as grammars and dictionaries, which have a descriptive, but also a normative role. The result is a constant dispute between stabilization and destabilization (centripetal and centrifugal forces, in Bakhtin. By also using the play structure/event, according to the discursive semantics by Michel Pêcheux, my goal is to further reflect on the issues raised, approaching the historical-discursive provisionality of the identities in the production of meaning effects. From the practical standpoint, I point to the emergence of heterogeneous genres, as those which exploit humor, with indefinite authorship, and I propose the discursive reading of a sample.

  12. Piroxicam derivatives THz classification

    Science.gov (United States)

    Sterczewski, Lukasz A.; Grzelczak, Michal P.; Nowak, Kacper; Szlachetko, Bogusław; Plinska, Stanislawa; Szczesniak-Siega, Berenika; Malinka, Wieslaw; Plinski, Edward F.

    2016-02-01

    In this paper we report a new approach to linking the terahertz spectral shapes of drug candidates having a similar molecular structure to their chemical and physical parameters. We examined 27 newly-synthesized derivatives of a well-known nonsteroidal anti-inflammatory drug Piroxicam used for treatment of inflammatory arthritis and chemoprevention of colon cancer. The testing was carried out by means of terahertz pulsed spectroscopy (TPS). Using chemometric techniques we evaluated their spectral similarity in the terahertz range and attempted to link the position on the principal component analysis (PCA) score map to the similarity of molecular descriptors. A simplified spectral model preserved 75% and 85.1% of the variance in 2 and 3 dimensions respectively, compared to the input 1137. We have found that in 85% of the investigated samples a similarity of the physical and chemical parameters corresponds to a similarity in the terahertz spectra. The effects of data preprocessing on the generated maps are also discussed. The technique presented can support the choice of the most promising drug candidates for clinical trials in pharmacological research.

  13. In vitro cytotoxicity and apoptotic inducing activity of the synthesized 4-aryl-4H-chromenes derivatives against human cancer cell lines

    Directory of Open Access Journals (Sweden)

    Mohagheghi MA

    2009-09-01

    cytotoxic and apoptotic inducing activity comparable with or even superior than the reference drug, etoposide. The compounds without this type of substitution have lower activity. "n"nConclusions: Replacement of 3, 4, 5-trimethoxyphenyl group with thiazol ring in the synthesized derivatives reduced the cytotoxic activity. However, the derivatives with phenyl-isoxazole analogue showed potent cytotoxic and apoptotic inducing activity.

  14. Synthesis, characterization, and antimicrobial evaluation of some new hydrazinecarbothioamide, 1,2,4-triazole and 1,3,4-thiadiazole derivatives.

    Science.gov (United States)

    Güzeldemirci, Nuray Ulusoy; Satana, Dilek; Küçükbasmacı, Omer

    2013-10-01

    In this work, we reported the synthesis and evaluation of antibacterial and antifungal activities of three new compound series obtained from 6-(phenyl/4-chlorophenyl)imidazo[2,1-b]thiazole-3-acetic acid hydrazide: 2-{[6-(phenyl/4-chlorophenyl)imidazo[2,1-b]thiazol-3-yl]acetyl}-N-alkyl/arylhydrazinecarbothioamides (2a-d), 4-alkyl/aryl-2,4-dihydro-5-{[6-(phenyl/4-chlorophenyl)imidazo[2,1-b]thiazol-3-yl]methyl}-3H-1,2,4-triazole-3-thiones (3a-n), and 2-alkyl/arylamino-5-{[6-(phenyl/4-chlorophenyl)imidazo[2,1-b]thiazol-3-yl]methyl}-1,3,4-thiadiazoles (4a-g). The newly synthesized compounds were characterized by IR, (1)H NMR, (13)C NMR (APT), mass and elemental analysis. Their antibacterial and antifungal activities were evaluated against Staphylococcus aureus ATCC 29213, Pseudomonas aeruginosa ATCC 27853, Escherichia coli ATCC 25922, Candida albicans ATCC 10231, C. parapsilosis ATCC 22019, C. krusei ATCC 6258, Trichophyton mentagrophytes var. erinacei NCPF 375, Microsporum gypseum NCPF 580, and T. tonsurans NCPF 245. 3c, 3f, 3m, 3n, and 4e showed the highest antibacterial activity. Particularly 3c, 3f, 3g, 3k, 3n, 4a, 4e, and 4g showed the highest antifungal activity against tested fungi.

  15. Second derivative spectrophotometric determination of ...

    African Journals Online (AJOL)

    Hemn

    2013-11-13

    Nov 13, 2013 ... To our knowledge, there are no derivative spectrophotometric methods concerning the determination of cyclophosphamide in pharmaceutical formulations. Derivative spectrophotometry is an analytical technique of great utility for extracting both qualitative and quanti. *Corresponding author. E-mail: ...

  16. Tame-wild dichotomy for derived categories

    OpenAIRE

    Bekkert, Viktor I.; Drozd, Yuriy A.

    2003-01-01

    We prove that every finite dimensional algebra over an algebraically closed field is either derived tame or derived wild. The proof is based on the technique of matrix problems (boxes and reduction algorithm). It implies, in particular, that any degeneration of a derived wild algebra is derived wild; respectively, any deformation of a derived tame algebra is derived tame.

  17. (TIQ) Thiazole and Oxazoline Ligands for Asymmetric Henry Reactions

    African Journals Online (AJOL)

    NICO

    TIQ) backbone were synthesized. Their application in the catalytic asymmetric Henry reaction was investigated with comparison to a corresponding TIQ oxazoline ligand. The Cu(II)-oxazoline complex was more reactive and furnished moderate ...

  18. Cytochalasin derivatives from a jellyfish-derived fungus Phoma sp.

    Science.gov (United States)

    Kim, Eun La; Wang, Haibo; Park, Ju Hee; Hong, Jongki; Choi, Jae Sue; Im, Dong Soon; Chung, Hae Young; Jung, Jee H

    2015-01-01

    Four new cytochalasin derivatives (1-4), together with proxiphomin (5), were isolated from a jellyfish-derived fungus Phoma sp. The planar structures and relative stereochemistry were established by analysis of 1D and 2D NMR data. The absolute configuration was defined by the modified Mosher's method. The compounds showed moderate cytotoxicity against a small panel of human solid tumor cell lines (A549, KB, and HCT116). Copyright © 2015 Elsevier Ltd. All rights reserved.

  19. Jordan-H\\"older theorems for derived categories of derived discrete algebras

    OpenAIRE

    Qin, Yongyun

    2015-01-01

    For any positive integer $n$, $n$-derived-simple derived discrete algebras are classified up to derived equivalence. Furthermore, the Jordan-H\\"older theorems for all kinds of derived categories of derived discrete algebras are obtained.

  20. Synthesis and characterization of new electron-withdrawing moiety thieno[2,3-c]pyrrole-4,6-dione-based molecules for small molecule solar cells

    DEFF Research Database (Denmark)

    Fu, Lei; Pan, Hongbin; Larsen-Olsen, Thue Trofod

    2013-01-01

    –π–donor–π–acceptor type end-capped with thieno[2,3-c]pyrrole-4,6-dione (TPD) units for small molecule solar cells have been prepared through coupling of dithienosilole and TPD units bridged with thienylene and bithienylene. They are soluble in common organic solvents and show an interesting absorption. These small...

  1. Effects of surface chemistry of activated carbon on the adsorption of aromatics containing electron-withdrawing and electron-donating functional groups

    Energy Technology Data Exchange (ETDEWEB)

    Silva, I.F.; Ume, J.I.; Scaroni, A.W.; Radovic, L.R. [Pennsylvania State Univ., University Park, PA (United States)

    1996-12-31

    Adsorption of organic water pollutants onto activated carbon surfaces has been studied extensively and a voluminous literature is available on this increasingly important practical problem. There are many well established facts; there are also some conflicting data. More importantly, conflicting interpretations have been offered and no attempt seems to have been made to reconcile them. Because many of the pollutants are weak electrolytes, the central fundamental issue is how to account for the well documented importance of (a) the pH of the aqueous solution, and (b) the surface chemistry of the adsorbent. This paper describes studies on the adsorption of nitrobenzene and aniline.

  2. MAVEN LPW Derived Data Bundle

    Data.gov (United States)

    National Aeronautics and Space Administration — This bundle contains data which have been derived from other data products or determined by fits to other data. These are science quality data produced by the LPW...

  3. Generative Mechanisms of Romanian Derivational Morphology

    Directory of Open Access Journals (Sweden)

    Mircea Petic

    2011-10-01

    Full Text Available The article studies the problem of a Romanian morphologic derivative generator development. The starting point is a lexicon that provides storage of derivatives in a lexicon, which contains not only the graphical representation of derivatives but also their constituent morphemes. This allows studying and formulating rules that would generate derivatives taking into account certain restrictions. The article deals with different cases of derivation, such as: semi-analyzable derivation, regular derivation, the projection process of the derivation with prefixation on the following suffixation, and derivatives with prefixes im-/in.

  4. 32 CFR 2001.22 - Derivative classification.

    Science.gov (United States)

    2010-07-01

    ... 32 National Defense 6 2010-07-01 2010-07-01 false Derivative classification. 2001.22 Section 2001... Identification and Markings § 2001.22 Derivative classification. (a) General. Information classified derivatively... guide. (b) Identity of persons who apply derivative classification markings. Derivative classifiers...

  5. Variational approach and deformed derivatives

    Science.gov (United States)

    Weberszpil, J.; Helayël-Neto, J. A.

    2016-05-01

    Recently, we have demonstrated that there exists a possible relationship between q-deformed algebras in two different contexts of Statistical Mechanics, namely, the Tsallis' framework and the Kaniadakis' scenario, with a local form of fractional-derivative operators for fractal media, the so-called Hausdorff derivatives, mapped into a continuous medium with a fractal measure. Here, in this paper, we present an extension of the traditional calculus of variations for systems containing deformed-derivatives embedded into the Lagrangian and the Lagrangian densities for classical and field systems. The results extend the classical Euler-Lagrange equations and the Hamiltonian formalism. The resulting dynamical equations seem to be compatible with those found in the literature, specially with mass-dependent and with nonlinear equations for systems in classical and quantum mechanics. Examples are presented to illustrate applications of the formulation. Also, the conserved ​Noether current is worked out.

  6. Relieving of Misconceptions of Derivative Concept with Derive

    Science.gov (United States)

    Kaplan, Abdullah; Ozturk, Mesut; Ocal, Mehmet Fatih

    2015-01-01

    The purpose of this study is to determine students' learning levels in derivative subjects and their misconceptions. In addition, this study aims to compared to the effects of the computer based instruction and traditional instruction in resolving these misconceptions. For this purpose, 12th grade 70 students were chosen from high schools in Agri…

  7. Magnetic cellulose-derivative structures

    Science.gov (United States)

    Walsh, Myles A.; Morris, Robert S.

    1986-09-16

    Structures to serve as selective magnetic sorbents are formed by dissolving a cellulose derivative such as cellulose triacetate in a solvent containing magnetic particles. The resulting solution is sprayed as a fine mist into a chamber containing a liquid coagulant such as n-hexane in which the cellulose derivative is insoluble but in which the coagulant is soluble or miscible. On contact with the coagulant, the mist forms free-flowing porous magnetic microspheric structures. These structures act as containers for the ion-selective or organic-selective sorption agent of choice. Some sorbtion agents can be incorporated during the manufacture of the structure.

  8. Analytical application of derivative spectrophotometry

    Directory of Open Access Journals (Sweden)

    VIOLETA M. STEFANOVIC

    2000-07-01

    Full Text Available 1. Introduction 2. Basic characteristics of derivative spectrophotometry 2.1. Increase of spectra resolution 2.2. Elimination of the influence of baseline shift and matrix interferences 2.3. Enhancement of the detectability of minor spectral features 2.4. Precise determination of the positions of absorption maxima 2.5. Signal-to-noise ratio (SNR 2.6. Quantitative analysis 3. Analytical applications 3.1. Inorganic analysis 3.2. Organic and pharmaceutical analysis 3.3. Analysis of food and water 3.4. Application of derivative spectrophotometry for the determination of equilibrium constants

  9. Risk Factors in Derivatives Markets

    Directory of Open Access Journals (Sweden)

    Raimonda Martinkutė-Kaulienė

    2015-02-01

    Full Text Available The objective of the article is to analyse and present the classification of risks actual to derivative securities. The analysis is based on classical and modern literature findings and analysis of newest statistical data. The analysis led to the conclusion, that the main risks typical for derivatives contracts and their traders are market risk, liquidity risk, credit and counterparty risk, legal risk and transactions risk. Pricing risk and systemic risk is also quite important. The analysis showed that market risk is the most important kind of risk that in many situations influences the level of remaining risks.

  10. Asymptotic aspect of derivations in Banach algebras.

    Science.gov (United States)

    Roh, Jaiok; Chang, Ick-Soon

    2017-01-01

    We prove that every approximate linear left derivation on a semisimple Banach algebra is continuous. Also, we consider linear derivations on Banach algebras and we first study the conditions for a linear derivation on a Banach algebra. Then we examine the functional inequalities related to a linear derivation and their stability. We finally take central linear derivations with radical ranges on semiprime Banach algebras and a continuous linear generalized left derivation on a semisimple Banach algebra.

  11. Deriving and Manipulating Module Interfaces

    Science.gov (United States)

    1992-05-01

    tdesign Itisnotwatuly necessay to derive traslation functions that ar computable. Insted, the tranfmation process makes use of them in syntactic...components and traslation functions with certain properties, and the choices made by the software developer. In Fgue 5.1 we chart the integration choices

  12. derivatives: Synthesis and antimicrobial evaluation

    Indian Academy of Sciences (India)

    The products were characterized on the basis of analytical and spectral (IR, 1HNMR, C13NMR, Mass) data. The biologi- cal activity study revealed that all compounds showed promising activities and bis-(1H-2-benzopyran-1-one) derivatives (5) were found to be more active than 3-aroyl-substituted isocoumarins (3).

  13. Bounded Densities and Their Derivatives

    DEFF Research Database (Denmark)

    Kozine, Igor; Krymsky, V.

    2009-01-01

    This paper describes how one can compute interval-valued statistical measures given limited information about the underlying distribution. The particular focus is on a bounded derivative of a probability density function and its combination with other available statistical evidence for computing ...

  14. First derivative potentiometric and spectrophotometric ...

    African Journals Online (AJOL)

    Cimetidine is an imidazole derivative, which acts as H2-receptor antagonist to inhibit gastric acid secretion and is thereby useful in the treatment of ulcers and other hyperacidity stomach disorders. This study sets out to provide simple, inexpensive and sensitive analytical techniques for the assay of cimetidine in tablet ...

  15. Second derivative spectrophotometric determination of ...

    African Journals Online (AJOL)

    A new, simple, rapid, wide applicable range and reliable second derivative spectrophotometric method has been developed for determination of cyclophosphamide (CP) in bulk and pharmaceutical dosage forms. Calibration graph is linear in the concentration range of 25 - 200 μg/ml of CP with 10 μg/ml of detection limit and ...

  16. Theory derivation: application to nursing.

    Science.gov (United States)

    Condon, E H

    1986-04-01

    This article demonstrates an application of the theory derivation strategy to concepts thought to contribute to the development of the caring perspective within professional nurse role development. A theoretical structure and relational statements are developed to describe and explain the phenomenon and to lay the groundwork for hypothesis testing.

  17. Push-outs of derivations

    Indian Academy of Sciences (India)

    Abstract. Let A be a Banach algebra and let X be a Banach A-bimodule. In studying. H1(A, X) it is often useful to extend a given derivation D: A → X to a Banach algebra. B containing A as an ideal, thereby exploiting (or establishing) hereditary properties. This is usually done using (bounded/unbounded) approximate ...

  18. Derived factor demand under monopoly

    OpenAIRE

    Thorsten Bayindir-Upmann

    2002-01-01

    We generalize the formula provided by Maurice and Ferguson (1973) for derived factor demand in a monopoly by extending it to cross-price effects and taking into account other variables which may, within an general-equilibrium framework, affect demand, such as income. Hopefully, both features increase the applicability of this formula in general-equilibrium analyses.

  19. A systematically-derived global glacier map derived from MODIS

    Science.gov (United States)

    Brodzik, M.; Painter, T. H.; Armstrong, R. L.

    2009-12-01

    A wealth of glacier data are contained in the archives of both the World Glacier Monitoring Service (WGMS), Zurich, Switzerland, and the National Snow and Ice Data Center (NSIDC), Boulder, USA. Types of data range from detailed, high resolution digital glacier outlines, to carefully compiled time series of terminus fluctuation and mass balance measurements, to glacier photograph pairs showing change through time. One fundamental missing component of a world glacier inventory is simply a single, systematically-derived base map of the world’s glaciers, at any scale. The MODICE project has developed a prototype example of such a consistently-derived base map, using 500 m MODIS data. The MODICE algorithm identifies surfaces with persistent snow and ice, derived from MODIS Snow-covered Area and Grain-Size Albedo (MODSCAG) subpixel snow fraction, during the annual period that includes the seasonal minimum snow cover. We describe the persistence algorithm approach that accounts for problems of transient snow or clouds that may incorrectly be identified as ice in any given scene. We demonstrate the algorithm results for the Himalayan Plateau (comprising 10 MODIS tiles) for the autumns of 2001 and 2002. We are validating the MODICE persistent ice map by comparing to areas of glaciers identified by Global Land Ice Measurements from Space (GLIMS). Our presentation includes standard image classification statistics as metrics of the accuracy of the MODICE approach.

  20. Financial Derivatives (Based on Two Supports Evaluation

    Directory of Open Access Journals (Sweden)

    Tiberiu Socaciu

    2016-07-01

    Full Text Available In this paper we build a PDE like Black-Scholes equation in hypothesis of a financial derivative that is dependent on two supports (usual is dependent only on one support, like amoption based on gold, when national currency has a great float.Keywords: Financial derivatives, derivatives evaluation, derivatives based on two supports, extended Itō like lemma.

  1. 6 CFR 7.26 - Derivative classification.

    Science.gov (United States)

    2010-01-01

    ... 6 Domestic Security 1 2010-01-01 2010-01-01 false Derivative classification. 7.26 Section 7.26... INFORMATION Classified Information § 7.26 Derivative classification. (a) Derivative classification is defined... classification guides. (c) Persons who apply derivative classification markings shall observe original...

  2. 12 CFR 403.4 - Derivative classification.

    Science.gov (United States)

    2010-01-01

    ... 12 Banks and Banking 4 2010-01-01 2010-01-01 false Derivative classification. 403.4 Section 403.4... SAFEGUARDING OF NATIONAL SECURITY INFORMATION § 403.4 Derivative classification. (a) Use of derivative classification. (1) Unlike original classification which is an initial determination, derivative classification...

  3. 46 CFR 503.55 - Derivative classification.

    Science.gov (United States)

    2010-10-01

    ... 46 Shipping 9 2010-10-01 2010-10-01 false Derivative classification. 503.55 Section 503.55... Security Program § 503.55 Derivative classification. (a) In accordance with Part 2 of Executive Order 12958... derivative classification. (1) Derivative classification includes the classification of information based on...

  4. 5 CFR 1312.7 - Derivative classification.

    Science.gov (United States)

    2010-01-01

    ... 5 Administrative Personnel 3 2010-01-01 2010-01-01 false Derivative classification. 1312.7 Section... Declassification of National Security Information § 1312.7 Derivative classification. A derivative classification... another agency or classification authority. The application of derivative classification markings is the...

  5. Push-outs of derivations

    DEFF Research Database (Denmark)

    Grønbæk, Niels

    2008-01-01

    Let A be a Banach algebra and let X be a Banach A-bimodule. In studying H¹(A,X) it is often useful to extend a given derivation D: A->X to a Banach algebra B containing A as an ideal, thereby exploiting (or establishing) hereditary properties. This is usually done using (bounded/unbounded) approx......Let A be a Banach algebra and let X be a Banach A-bimodule. In studying H¹(A,X) it is often useful to extend a given derivation D: A->X to a Banach algebra B containing A as an ideal, thereby exploiting (or establishing) hereditary properties. This is usually done using (bounded...

  6. Analytical application of derivative spectrophotometry

    OpenAIRE

    VIOLETA M. STEFANOVIC; GORDANA V. POPOVIC; LIDIJA B. PFENDT

    2000-01-01

    1. Introduction 2. Basic characteristics of derivative spectrophotometry 2.1. Increase of spectra resolution 2.2. Elimination of the influence of baseline shift and matrix interferences 2.3. Enhancement of the detectability of minor spectral features 2.4. Precise determination of the positions of absorption maxima 2.5. Signal-to-noise ratio (SNR) 2.6. Quantitative analysis 3. Analytical applications 3.1. Inorganic analysis 3.2. Organic and pharmaceutical analysis 3.3. An...

  7. Biological evaluation of ferrocene derivatives

    OpenAIRE

    Sansook, Supojjanee

    2017-01-01

    Organometallic complexes containing transition metals, such as Ru(II), Os(II), Ir(III), have been moderately and recently used in medicinal chemistry as anticancer, antimalarial, antimicrobial or diagnostic agents. Current trends have led researchers to explore and define new synthetic methods in the quest for the design of new drugs and reduce the inherit associated toxic side-effects by using metal based compounds. Ferrocene based derivatives have been subjected to study for their biologica...

  8. Position Estimation Using Image Derivative

    Science.gov (United States)

    Mortari, Daniele; deDilectis, Francesco; Zanetti, Renato

    2015-01-01

    This paper describes an image processing algorithm to process Moon and/or Earth images. The theory presented is based on the fact that Moon hard edge points are characterized by the highest values of the image derivative. Outliers are eliminated by two sequential filters. Moon center and radius are then estimated by nonlinear least-squares using circular sigmoid functions. The proposed image processing has been applied and validated using real and synthetic Moon images.

  9. Deformable fractional derivative and its applications

    Science.gov (United States)

    Ahuja, Priyanka; Zulfeqarr, Fahed; Ujlayan, Amit

    2017-10-01

    In this paper, we introduce an application of recently proposed deformable derivative which is equivalent to ordinary derivative in the sense that one implies other. The deformable derivative is defined using limit approach as ordinary derivative. Thus it could also be regarded as fractional derivative. The simple nature of this definition allows us for the extension of some classical theorems in calculus like the Rolles, Mean Value and Extended Mean Value theorems. As a theoritical application some fractional differentiable equations are solved.

  10. Derived equivalences induced by good silting complexes

    OpenAIRE

    Breaz, Simion; Modoi, George Ciprian

    2017-01-01

    Consider a (possibly big) silting object $U$ in a derived category over a (dg-)algebra $A$. Under some fairly general appropriate hypotheses, we show that it induces derived equivalences between the derived category over $A$ and a localization of the derived category of dg-endomorphism algebra $B$ of $U$. If, in addition, $U$ is small then this localization is the whole derived category over $B$.

  11. Perturbative reduction of derivative order in EFT

    OpenAIRE

    Glavan, Dražen

    2017-01-01

    Higher derivative corrections are ubiquitous in effective field theories, which seemingly introduces new degrees of freedom at successive order. This is actually an artefact of the implicit local derivative expansion defining effective field theories. We argue that higher derivative corrections that introduce additional degrees of freedom should be removed and their effects captured either by lower derivative corrections, or special combinations of higher derivative corrections not propagatin...

  12. Asymptotic vacua with higher derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Cotsakis, Spiros, E-mail: skot@aegean.gr [Department of Mathematics, American University of the Middle East, P.O. Box 220 Dasman, 15453 (Kuwait); Kadry, Seifedine, E-mail: Seifedine.Kadry@aum.edu.kw [Department of Mathematics, American University of the Middle East, P.O. Box 220 Dasman, 15453 (Kuwait); Kolionis, Georgios, E-mail: gkolionis@aegean.gr [Research group of Geometry, Dynamical Systems and Cosmology, University of the Aegean, Karlovassi 83200, Samos (Greece); Tsokaros, Antonios, E-mail: atsok@aegean.gr [Research group of Geometry, Dynamical Systems and Cosmology, University of the Aegean, Karlovassi 83200, Samos (Greece)

    2016-04-10

    We study limits of vacuum, isotropic universes in the full, effective, four-dimensional theory with higher derivatives. We show that all flat vacua as well as general curved ones are globally attracted by the standard, square root scaling solution at early times. Open vacua asymptote to horizon-free, Milne states in both directions while closed universes exhibit more complex logarithmic singularities, starting from initial data sets of a possibly smaller dimension. We also discuss the relation of our results to the asymptotic stability of the passage through the singularity in ekpyrotic and cyclic cosmologies.

  13. Binder enhanced refuse derived fuel

    Science.gov (United States)

    Daugherty, Kenneth E.; Venables, Barney J.; Ohlsson, Oscar O.

    1996-01-01

    A refuse derived fuel (RDF) pellet having about 11% or more particulate calcium hydroxide which is utilized in a combustionable mixture. The pellets are used in a particulate fuel bring a mixture of 10% or more, on a heat equivalent basis, of the RDF pellet which contains calcium hydroxide as a binder, with 50% or more, on a heat equivalent basis, of a sulphur containing coal. Combustion of the mixture is effective to produce an effluent gas from the combustion zone having a reduced SO.sub.2 and polycyclic aromatic hydrocarbon content of effluent gas from similar combustion materials not containing the calcium hydroxide.

  14. Adipose-Derived Stem Cells

    DEFF Research Database (Denmark)

    Toyserkani, Navid Mohamadpour; Quaade, Marlene Louise; Sheikh, Søren Paludan

    2015-01-01

    Emerging evidence has shown that adipose tissue is the richest and most accessible source of mesenchymal stem cells. Many different therapies for chronic wounds exist with varying success rates. The capacity of adipose-derived stem cells (ASCs) to promote angiogenesis, secrete growth factors......, regulate the inflammatory process, and differentiate into multiple cell types makes them a potential ideal therapy for chronic wounds. The aim of this article was to review all preclinical trials using ASCs in problem wound models. A systematic search was performed and 12 studies were found where different...

  15. Program Derivation by Correctness Enhacements

    Directory of Open Access Journals (Sweden)

    Nafi Diallo

    2016-06-01

    Full Text Available Relative correctness is the property of a program to be more-correct than another program with respect to a given specification. Among the many properties of relative correctness, that which we found most intriguing is the property that program P' refines program P if and only if P' is more-correct than P with respect to any specification. This inspires us to reconsider program derivation by successive refinements: each step of this process mandates that we transform a program P into a program P' that refines P, i.e. P' is more-correct than P with respect to any specification. This raises the question: why should we want to make P' more-correct than P with respect to any specification, when we only have to satisfy specification R? In this paper, we discuss a process of program derivation that replaces traditional sequence of refinement-based correctness-preserving transformations starting from specification R by a sequence of relative correctness-based correctness-enhancing transformations starting from abort.

  16. Synthesis, photophysical and electrochemical properties of 2,8 ...

    Indian Academy of Sciences (India)

    Administrator

    Abstract. A series of 2,8-p-diaryldibenzothiophene derivatives were synthesized and characterized. These molecules have electron withdrawing or electron donating groups at the para phenyl position, which alters the electronic properties of these derivatives. The quantum yield, fluorescence lifetime, singlet, triplet and ...

  17. Nature of the basic financial derivatives

    OpenAIRE

    Kats, Svetlana

    2014-01-01

    The article reveals the essence of basic derivatives. Studied by various authors approaches to defining derivatives and their definitions in the legislation and proposed his own definition of the most appropriate for use in accounting practice.

  18. On the fractional derivatives at extrema points

    Directory of Open Access Journals (Sweden)

    Mohammed Al-Refai

    2012-08-01

    Full Text Available We correct a recent result concerning the fractional derivative at extrema points. We then establish new results for the Caputo and Riemann-Liouville fractional derivatives at extrema points.

  19. Derivative Sign Patterns in Two Dimensions

    Science.gov (United States)

    Schilling, Kenneth

    2013-01-01

    Given a function defined on a subset of the plane whose partial derivatives never change sign, the signs of the partial derivatives form a two-dimensional pattern. We explore what patterns are possible for various planar domains.

  20. Silsesquioxane-derived ceramic fibres

    Science.gov (United States)

    Hurwitz, F. I.; Farmer, S. C.; Terepka, F. M.; Leonhardt, T. A.

    1991-01-01

    Fibers formed from blends of silsesquioxane polymers were characterized to study the pyrolytic conversion of these precursors to ceramics. The morphology of fibers pyrolyzed to 1400 C revealed primarily amorphous glasses whose conversion to beta-SiC is a function of both blend composition and pyrolysis conditions. Formation of beta-SiC crystallites within the glassy phase is favored by higher than stoichiometric C/Si ratios, while carbothermal reduction of Si-O bonds to form SiC with loss of SiO and CO occurs at higher methyl/phenylpropyl silsesquioxane (lower C/Si) ratios. As the carbothermal reduction is assumed to be diffusion controlled, the fibers can serve as model systems to gain understanding of the silsesquioxane pyrolysis behavior, and therefore are useful in the development of polysilsesquioxane-derived ceramic matrices and coatings as well.

  1. Lipophilicity Studies on Thiosemicarbazide Derivatives

    Directory of Open Access Journals (Sweden)

    Agata Paneth

    2017-06-01

    Full Text Available The lipophilicity of two series of thiosemicarbazide derivatives was assessed by the RP-HPLC method with the RP-18 chromatographic column and the methanol–water mixture as the mobile phase. Distribution coefficients logPHPLC were compared to calculated values generated by commonly used AClogP software and quantum chemical calculations. The reliability of the predictions was evaluated using the correlation matrix and PCA. For 4-benzoylthiosemicarbazides, a high correlation between theoretical and experimental logP parameters was obtained using the XlogP3 algorithm, while for 4-aryl/(cyclohexylthiosemicarbazides, the XlogP2 parameter was strongly correlated with the experimentally obtained logP.

  2. Derived functors in functional analysis

    CERN Document Server

    Wengenroth, Jochen

    2003-01-01

    The text contains for the first time in book form the state of the art of homological methods in functional analysis like characterizations of the vanishing of the derived projective limit functor or the functors Ext1 (E, F) for Fréchet and more general spaces. The researcher in real and complex analysis finds powerful tools to solve surjectivity problems e.g. on spaces of distributions or to characterize the existence of solution operators. The requirements from homological algebra are minimized: all one needs is summarized on a few pages. The answers to several questions of V.P. Palamodov who invented homological methods in analysis also show the limits of the program.

  3. Derived limits for surface contamination

    CERN Document Server

    Wrixon, A D; Linsley, G S; White, D F

    1979-01-01

    Derived limits (DLs) for surface contamination were first established for use in the nuclear energy industry where a wide variety of radionuclides is encountered. They were later used in factories, hospitals, and universities, where the radionuclides used are normally fewer in number, either known or readily identifiable, and often of low toxicity. In these situations the current limits are frequently over-restrictive. This report describes a reassessment of the values in the light of more recent information on the possible pathways of exposure and the dose equivalent limits given in ICRP Publication 26. The reassessment is prompted also by the introduction of SI units. The results of the reassessment are used to produce a classification of DLs for all radionuclides for active and inactive area surfaces and for skin.

  4. Vulnerable Derivatives and Good Deal Bounds

    DEFF Research Database (Denmark)

    Murgoci, Agatha

    2013-01-01

    We price vulnerable derivatives – i.e. derivatives where the counterparty may default. These are basically the derivatives traded on the over-the-counter (OTC) markets. Default is modelled in a structural framework. The technique employed for pricing is good deal bounds (GDBs). The method imposes...

  5. Bioactive Terpenes from Marine-Derived Fungi

    Directory of Open Access Journals (Sweden)

    Ahmed M. Elissawy

    2015-04-01

    Full Text Available Marine-derived fungi continue to be a prolific source of secondary metabolites showing diverse bioactivities. Terpenoids from marine-derived fungi exhibit wide structural diversity including numerous compounds with pronounced biological activities. In this review, we survey the last five years’ reports on terpenoidal metabolites from marine-derived fungi with particular attention on those showing marked biological activities.

  6. 40 CFR 721.5913 - Phenothiazine derivative.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Phenothiazine derivative. 721.5913... Substances § 721.5913 Phenothiazine derivative. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified generically as a phenothiazine derivative (PMN P-96-813) is...

  7. 40 CFR 721.1820 - Bisphenol derivative.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Bisphenol derivative. 721.1820 Section... Substances § 721.1820 Bisphenol derivative. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified generically as bisphenol derivative (PMN No. P-92-509) is...

  8. 28 CFR 17.26 - Derivative classification.

    Science.gov (United States)

    2010-07-01

    ... 28 Judicial Administration 1 2010-07-01 2010-07-01 false Derivative classification. 17.26 Section... ACCESS TO CLASSIFIED INFORMATION Classified Information § 17.26 Derivative classification. (a) Persons... documents or classification guides. (b) Persons who apply derivative classification markings shall observe...

  9. 40 CFR 721.9658 - Thiadiazole derivative.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Thiadiazole derivative. 721.9658... Substances § 721.9658 Thiadiazole derivative. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as a thiadiazole derivative (PMN P-94-1631) is subject to...

  10. 22 CFR 9.6 - Derivative classification.

    Science.gov (United States)

    2010-04-01

    ... 22 Foreign Relations 1 2010-04-01 2010-04-01 false Derivative classification. 9.6 Section 9.6 Foreign Relations DEPARTMENT OF STATE GENERAL SECURITY INFORMATION REGULATIONS § 9.6 Derivative classification. (a) Definition. Derivative classification is the incorporating, paraphrasing, restating or...

  11. 45 CFR 601.5 - Derivative classification.

    Science.gov (United States)

    2010-10-01

    ... 45 Public Welfare 3 2010-10-01 2010-10-01 false Derivative classification. 601.5 Section 601.5... CLASSIFICATION AND DECLASSIFICATION OF NATIONAL SECURITY INFORMATION § 601.5 Derivative classification. Distinct... classification guide, need not possess original classification authority. (a) If a person who applies derivative...

  12. Arene ruthenium(II) complexes with 2-acetamidothiazole derived ligands: Synthesis, structural studies, antifouling and antibacterial properties

    Digital Repository Service at National Institute of Oceanography (India)

    Singh, K.S.; PrabhaDevi; Sawant, S.G.; Kaminsky, W.

    in the marine environment affecting submerged surfaces such as ship hull and sensors.This undesirable build-up of micro-and marcroorganisms onto the water structures increases in surface roughness, friction drag and subsequently elevated fuel consumption....815 mM), thiazole ligand (0.171 mM), and methanol (20 mL). The reaction mixture was stirred at room temperature for 5 h. During this time the red solution turned into anorange cloudy suspension and orange solid appeared. The solid was collected...

  13. Synthesis, antimicrobial and anti-biofilm activities of novel Schiff base analogues derived from methyl-12-aminooctadec-9-enoate.

    Science.gov (United States)

    Mohini, Y; Prasad, R B N; Karuna, M S L; Poornachandra, Y; Ganesh Kumar, C

    2014-11-15

    A novel library of Schiff base analogues (5a-q) were synthesized by the condensation of methyl-12-aminooctadec-9-enoate and different substituted aromatic aldehydes. The synthesized compounds were thoroughly characterized by spectroscopic techniques (FT-IR, (1)H NMR, (13)C NMR, ESI-MS and HRMS). The Schiff base analogues with different substitutions were screened for in vitro antibacterial activity against 7 different bacterial strains. Among these, the compounds with electron withdrawing substituent, namely chlorine (5a) and electron donating substituents, namely hydroxy (5 n) and methoxy (5 o), were found to exhibit excellent to good antimicrobial activities (MIC value 9-18 μM) against Staphylococcus aureus MTCC 96, Staphylococcus aureus MLS-16 MTCC 2940 and Bacillus subtilis MTCC 121. The products were also screened for anti-biofilm and MBC (Minimum Bactericidal Concentration) activities which exhibited promising activities. Copyright © 2014 Elsevier Ltd. All rights reserved.

  14. 21 CFR 184.1685 - Rennet (animal-derived) and chymosin preparation (fermentation-derived).

    Science.gov (United States)

    2010-04-01

    ... (fermentation-derived). 184.1685 Section 184.1685 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF... (animal-derived) and chymosin preparation (fermentation-derived). (a)(1) Rennet and bovine rennet are... clear solution containing the active enzyme chymosin (E.C. 3.4.23.4). It is derived, via fermentation...

  15. Deriving the bond pricing equation

    Directory of Open Access Journals (Sweden)

    Kožul Nataša

    2014-01-01

    Full Text Available Given the recent focus on Eurozone debt crisis and the credit rating downgrade not only of US debt, but that of other countries and many UK major banking institutions, this paper aims to explain the concept of bond yield, its different measures and bond pricing equation. Yields on capital market instruments are rarely quoted on the same basis, which makes direct comparison between different as investment choices impossible. Some debt instruments are quoted on discount basis, whilst coupon-bearing ones accrue interest differently, offer different compounding opportunities, have different coupon payment frequencies, and manage non-business day maturity dates differently. Moreover, rules governing debt vary across countries, markets and currencies, making yield calculation and comparison a rather complex issue. Thus, some fundamental concepts applicable to debt instrument yield measurement, with focus on bond equation, are presented here. In addition, bond equation expressed in annuity form and used to apply Newton-Raphson algorithm to derive true bond yield is also shown.

  16. Animal-derived pharmaceutical proteins.

    Science.gov (United States)

    Redwan, el-Rashdy M

    2009-01-01

    Livestock animals have made a significant contribution to human health and well-being throughout humankind's history. A significant contribution of farm animals to human health are the longstanding use of bovine and porcine for production of insulin (for treatment of diabetes), gelatin (for pharmaceutical and other purposes), as well as horse and sheep antibody against natural venoms, toxins, drugs and microbial peptides. Gelatin being the biggest animal protein consumed in human health, follows with antibodies fragments. The chronic problem of animal-derived therapeutics, especially those of high molecular weight, is the immunogenicity induction in addition to their biosafety. However, the invertebrates and lower vertebrates donate the human being a several crucial emergency saving life small-peptides or their analogs such as Refludan, Prialt, Exendin. Not only, but the farm animals are enormously using as models for novel surgical strategies, testing of biodegradable implants and sources of tissue replacements, such as skin and heart valves. Recently, they are being harnessing as bioreactor for production of biopharmaceutical related products through gene farming with efficiency far greater than any conventional microbial or cell-culture production systems. Only 16 transgenic cows would be covering the worldwide needs from human growth hormone. The transgenic, especially animal, technology would be solving a several biopharmaceutical products disadvantages, such as cost, biosafety, immunogenicity and the availability dimensions.

  17. Bone-Derived Growth Factors

    Science.gov (United States)

    Capanna, R.; Campanacci, D.A.; De Biase, P.; Cuomo, P.; Lorenzoni, A.

    2010-01-01

    Bone regeneration is based on the synergy between osteconduction, osteoinduction and osteogenesis. In recent years, we have witnessed the birth and development of numerous osteoconductive substrates, created with the intention of replacing bone grafts, both autologous and homologous. Recently, attention has shifted to osteogenesis, in other words, to the study of mesenchymal cells and their differentiation into osteoblastic cell lines that can be cultured in vitro (as already seen with chondroblasts). Osteoinduction, too, has been shown to be equally important, ever since Urist’s 1967 study which drew attention to the demineralised bone matrix and its properties. The following twenty years led to the definition of bone morphogenetic protein (BMP) and finally to the marketing of the first ostegenic protein (OP-1) obtained by means of the gene recombination technique. The BMPs produced using this technique that, so far, have been shown to be most active are BMP-2 (Infuse) and BMP-7 (Osigraft). The BMPs are not the only molecules with osteoinductive capacity. Other molecules capable of influencing bone regeneration are: platelet-derived growth factors (PDGFs), the transforming growth factor-beta (TGF-β) family, insulin-like growth factor (IGF-I) and the acidic and basic fibroblast growth factors (FGFs). All these growth factors act in synergy with the BMPs, modulating their action and exerting an inductive and proliferative action on the cell lines responsible for regenerating the bone matrix. The literature has been literally invaded by studies, both experimental and preclinical, on these proteins (Termaat, 2005), and they have provided ample demonstration that the BMPs are effective in improving healing of fractures, pseudoarthrosis and spinal fusions. Important advantages of BMPs are the complete absence of risk of transmissible disease, given that they are produced using recombination technology; their purity, and thus absence of an immune response (although

  18. Weather Derivatives – Origin, Types and Application

    Directory of Open Access Journals (Sweden)

    Piotr Binkowski

    2008-01-01

    Full Text Available The number of companies that are exposed to the revenues loss risk caused by weather variability is still increasing. The businesses that are mostly exposed to weather risk are following: energy, agriculture, constructions and transport. That situation has initiated dynamic growth of weather derivatives markets as well as the awareness of the weather risk among the market participants. Presently, the weather derivatives markets evaluate rapidly in all the mature economies: USA, Asia and Europe. Constructing weather derivatives relies on qu- antifying climate factors in the form of indexes, what is quite simple task, more difficultly can be gathering precise historical data of required climate factors. Taking into consideration so far development of derivatives especially the financial derivatives based on different types of indexes financial market has at disposal wide range of different types of proved derivatives (futures, forward, options, swaps, which can be successfully utilised on the weather-driven markets both for hedging weather risk and speculating.

  19. Speeding up Derivative Configuration from Product Platforms

    Directory of Open Access Journals (Sweden)

    Ruben Heradio

    2014-06-01

    Full Text Available To compete in the global marketplace, manufacturers try to differentiate their products by focusing on individual customer needs. Fulfilling this goal requires that companies shift from mass production to mass customization. Under this approach, a generic architecture, named product platform, is designed to support the derivation of customized products through a configuration process that determines which components the product comprises. When a customer configures a derivative, typically not every combination of available components is valid. To guarantee that all dependencies and incompatibilities among the derivative constituent components are satisfied, automated configurators are used. Flexible product platforms provide a big number of interrelated components, and so, the configuration of all, but trivial, derivatives involves considerable effort to select which components the derivative should include. Our approach alleviates that effort by speeding up the derivative configuration using a heuristic based on the information theory concept of entropy.

  20. Substituent effects on noncovalent bonds: complexes of ionized benzene derivatives with hydrogen cyanide.

    Science.gov (United States)

    Attah, Isaac K; Hamid, Ahmed M; Meot-Ner Mautner, Michael; El-Shall, M S; Aziz, Saadullah G; Alyoubi, Abdulrahman O

    2013-10-17

    Here, we report the first experimental and computational study of the noncovalent binding energies and structures of ionized benzenes containing electron-withdrawing substituents solvated by one to four HCN molecules. Measured by ion mobility mass spectrometric equilibrium studies, the bond dissociation enthalpies of the first HCN molecule to the fluorobenzene (C6H5F(•+)), 1,4-difluorobenzene (C6H4F2(•+)), and benzonitrile (C6H5CN(•+)) ions (11.2, 11.2, and 9.2 kcal/mol, respectively) are similar to those of HCN with the benzene (C6H6(•+)) and phenyacetylene (C6H5CCH(•+)) radical cations (9.2 and 10.5 kcal/mol, respectively). DFT calculations at the B3LYP/6-311++G(d,p) level show that HCN can form in-plane hydrogen bonds to ring hydrogens, or bind electrostatically to positively charged carbon centers in the ring. The electron-withdrawing substituents increase the bond energy by increasing the partial positive charge on the ring hydrogens that form CH(δ+)---NCH bonds, and by creating a π hole, as evidenced by positive charge centers on the fluorinated ring carbons for electrostatically bonded isomers. In the complexes of benzonitrile(•+), similar to benzene(•+), hydrogen bonded planar isomers have the lowest energy. In the complexes of (fluorinated benzene)(•+), the lowest energy isomers are electrostatically bonded where HCN is perpendicular to the ring and its dipole points to a positively charged ring carbon. However, in all cases the planar hydrogen-bonded and vertical electrostatic isomers have similar binding energies within 1 kcal/mol, although HCN interacts with different sites of the ionized benzenes in these isomers, suggesting that the observed cluster populations are mixtures of the planar and vertical isomers. Further HCN molecules can bind directly to unoccupied ring CH hydrogens or bind to the first-shell HCN molecules to form linear HCN---HCN--- hydrogen bonded chains. The binding energies decrease stepwise to about 6-7 kcal/mol by

  1. A new hydroxynaphthyl benzothiazole derived fluorescent probe for highly selective and sensitive Cu2 + detection

    Science.gov (United States)

    Tang, Lijun; He, Ping; Zhong, Keli; Hou, Shuhua; Bian, Yanjiang

    2016-12-01

    A new reactive probe, 1-(benzo[d]thiazol-2-yl)naphthalen-2-yl-picolinate (BTNP), was designed and synthesized. BTNP acts as a highly selective probe to Cu2 + in DMSO/H2O (7/3, v/v, Tris-HCl 10 mM, pH = 7.4) solution based on Cu2 + catalyzed hydrolysis of the picolinate ester moiety in BTNP, which leads to the formation of an ESIPT active product with dual wavelength emission enhancement. The probe also possesses the advantages of simple synthesis, rapid response and high sensitivity. The pseudo-first-order reaction rate constant was calculated to be 0.205 min- 1. Moreover, application of BTNP to Cu2 + detection in living cells and real water samples was also explored.

  2. Synthesis and Evaluation of Some New Thiazolidin-4-One Derivatives as Potential Antimicrobial Agents

    Directory of Open Access Journals (Sweden)

    B. A. Baviskar

    2013-01-01

    Full Text Available A new series of N-{4-methyl-5-[4-(4-oxo-2-phenyl(1,3-thiazolidin-3-yl]-5-sulfanyl(1,2,4-triazol-3-yl-1,3-thiazol-2-yl }acetamide (7a-l was synthesized in order to determine their antimicrobial activity and feasible structure–activity relationships. The compounds were synthesized in good yield and the structures of all newly synthesized compounds were established on the basis of their IR, 1HNMR, and elemental analysis. The synthesized compounds were tested in vitro antibacterial activity against Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa and Salmonella typhi and antifungal activity against Aspergillus niger, Candida albicans by measuring the zone of inhibition in mm.

  3. Methylsulfonyl benzothiazoles (MSBT) derivatives: Search for new potential antimicrobial and anticancer agents.

    Science.gov (United States)

    Lad, Nitin P; Manohar, Yogesh; Mascarenhas, Malcolm; Pandit, Yashwant B; Kulkarni, Mahesh R; Sharma, Rajiv; Salkar, Kavita; Suthar, Ashish; Pandit, Shivaji S

    2017-03-01

    A series of novel 4 and 5-substituted methylsulfonyl benzothiazole (MSBT) compounds having amide, alkoxy, sulfonamide, nitro and amine functionality were synthesized from sequential reactions on 5-ethoxy-2-(methylsulfonyl)benzo[d]thiazole such as nitration, reduction, sulfonation, dealkylation, etc. All synthesized compounds were screened against antimicrobial and selected screened for anticancer activity. Antimicrobial activities studies reveled that among all compounds screened, out of MSBT-07, MSBT-11, MSBT-12, MSBT-14, MSBT-19, and MSBT-27 were found to have promising antimicrobial activity at MIC range of 4-50μg/ml against selected bacterial as well as fungal species. Compounds having good antimicrobial activity were screened for cervical cancer (HeLA cell lines). Of these MSBT-07 and MSBT-12 significantly reduced the cell growth. Consequently their calculated GI50 values were found to be 0.1 or <0.1μM. Copyright © 2016 Elsevier Ltd. All rights reserved.

  4. Facile Synthesis of Optically Active Imidazole Derivatives

    Directory of Open Access Journals (Sweden)

    Filip Bures

    2007-05-01

    Full Text Available Five optically active imidazole derivatives have been synthesized via a facile 4-step reaction sequence starting from commercially available and inexpensive N-Cbz amino acids. While microwave assisted condensation was unsuccessful, the condensation of the corresponding α-bromoketones with formamidine acetate in liquid ammonia was revealed to be a useful method for the synthesis of such imidazole derivatives. The derivatives thus prepared are structurally-related to histamine.

  5. Alkamides and phenethyl derivatives from Aristolochia gehrtii

    Directory of Open Access Journals (Sweden)

    Navickiene Hosana M. D.

    2001-01-01

    Full Text Available From the stems of Aristolochia gehrtii, the cis-N-feruloyl-3-O-methyldopamine and a hemiacetal derivative of 5-hydroxymethylfurfural were isolated, together with twenty-two known compounds. These compounds include five lignans, three terpenes, six alkaloids (five alkamides, two benzoic acid derivatives, and six phenethyl derivatives. The structures of the isolated compounds were determined by means of spectroscopic methods and comparison with literature data.

  6. Derivative markets in emerging economies: a survey

    OpenAIRE

    Atılgan, Yiğit; Atilgan, Yigit; Demirtaş, Özgür; Demirtas, Ozgur; Şimşek, Koray Deniz; Simsek, Koray Deniz

    2016-01-01

    We review the literature on derivatives in emerging markets. This young but booming literature appears to be concentrated on a few countries, but is quite rich in terms of subject coverage. We classify these topics based on the generally recognized functions of derivative markets and restrict the review to the set of top journals in finance and those that specialize on emerging markets or derivatives.

  7. The statutory derivative action in Malaysia

    National Research Council Canada - National Science Library

    Gurdial Kaur, Deborah; SALIM, Mohammad Rizal

    2012-01-01

    Analysis of statutory action in Malaysia - comparison with United Kingdom, Australia and Singapore - removal of weakness of common law through statutory derivative action - potential in encouraging...

  8. Generalized gravitational entropy from total derivative action

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Xi [Stanford Institute for Theoretical Physics, Department of Physics, Stanford University,Stanford, CA 94305 (United States); School of Natural Sciences, Institute for Advanced Study,Princeton, NJ 08540 (United States); Miao, Rong-Xin [Max Planck Institute for Gravitational Physics (Albert Einstein Institute),Am Mühlenberg 1, 14476 Golm (Germany)

    2015-12-16

    We investigate the generalized gravitational entropy from total derivative terms in the gravitational action. Following the method of Lewkowycz and Maldacena, we find that the generalized gravitational entropy from total derivatives vanishes. We compare our results with the work of Astaneh, Patrushev, and Solodukhin. We find that if total derivatives produced nonzero entropy, the holographic and the field-theoretic universal terms of entanglement entropy would not match. Furthermore, the second law of thermodynamics could be violated if the entropy of total derivatives did not vanish.

  9. Transchromosomally derived Ig heavy chains

    Energy Technology Data Exchange (ETDEWEB)

    Knight, K.L.; Kingzette, M.; Crane, M.A. [Loyola Univ. Chicago, Maywood, IL (United States)] [and others

    1995-07-15

    During an immune response, activated B cells undergo isotype switching and begin to express isotypes other than IgM and IgD. Isotype switching occurs when downstream C{gamma}, C{alpha}, or C{epsilon} genes are rearranged into the S{mu} chromosomal region, resulting in the deletion of the region in between. These rearrangements usually occur in cis, i.e., intrachromosomally. In previous studies, we analyzed allotypic specificities of rabbit secretory IgA and identified a substantial number of IgA heavy chains with V{sub h} and C{alpha} allotypes that were encoded by V{sub h} and C{alpha} genes in trans. In those studies, however, we could not determine whether the trans association of V{sub H} and C{alpha} occurred during VDJ gene rearrangement or during isotype switching. Here, we cloned rabbit cDNA which encodes these trans IgA heavy chains and determined the chromosomal origin of the V{sub H}, J{sub H}, and C{alpha} regions. To determine whether the trans association occurred during VDJ gene rearrangement, we analyzed the nucleotide polymorphism of the J{sub H} region and the V{sub H} allotype encoded by the cDNA. We found that the V{sub H} and J{sub H} genes used in the VDJ gene rearrangements were from the same chromosome, indicating that the V{sub H}, D, and J{sub H} gene rearrangements occurred in cis. Furthermore, we analyzed the DNA polymorphisms of J{sub H} and C{alpha} and showed that the VDJ and C{alpha} genes encoding the trans IgA molecules were derived from different parental chromosomes. We suggest that the trans association occurred during isotype switching. This study shows that V{sub H} and C{sub H} can associate transchromosomally as part of a normal immune response. 34 refs., 5 figs.

  10. Development of Thermally Stable and Highly Fluorescent IR Dyes

    Science.gov (United States)

    Bu, Xiu R.

    2004-01-01

    Fluorophores are the core component in various optical applications such as sensors and probes. Fluorphores with low-energy or long wavelength emission, in particular, in NIR region, possess advantages of low interference and high sensitivity. In this study, we has explored several classes of imidazole-based compounds for NIR fluorescent properties and concluded: (1) thiazole-based imidazole compounds are fluorescent; (2) emission energy is tunable by additional donor groups; (3) they also possess impressive two- photon absorption properties; and (4) fluorescence emission can be induced by two- photon input. This report summarizes (1) synthesis of new series of fluorophore; (2) impact of electron-withdrawing groups on fluorescent property; (3) unique property of two-photon absorption; and (4) on-going development.

  11. A new eudesmane derivative from Onopordon ambiguum.

    Science.gov (United States)

    El-Moghazy, Safaa A; Ahmed, Ahmed A; Abdel-Ghani, Hoda F; El-Shanawany, Mohamed A

    2002-02-01

    Reinvestigation of Onopordon ambiguum extract afforded a new eudesmane derivative 1, in addition to the known elemanoid derivative 2. The structures of both compounds were determined by spectroscopic techniques, including 1H-, 13C-NMR, DEPT, 1H-1H and 1H-13C COSY analysis.

  12. Derivatives and the non-executive director

    NARCIS (Netherlands)

    van der Nat, M.; Buckley, A.A.

    2003-01-01

    Do non-executive directors have the wherewithal to overview a corporation's integrity, quality of performance and management in the area of derivatives policy? In a survey of the understanding and monitoring of derivatives in a small sample of quoted companies, we found disturbing levels of

  13. Nickel Complexes of Thiosemicarbazone Derivatives of Lawsone

    OpenAIRE

    Sanjay Gaikwad

    2013-01-01

    Thiosemicarbazone derivative at 1 position of the Lawsone ( 2-hydroxy-1,4-naphthalenedione ) i.e. 1-TSCND is an important derivative, Which possesses a powerful chelating ability, appreciable analytical utility and significant biological activity[1]. Its Nickel (II) complex is newly reported here

  14. Derivation in the Advanced Course of Italian.

    Science.gov (United States)

    Vizmuller-Zocco, Jana

    1985-01-01

    Suggests that one method to help advanced language students acquire new vocabulary is to study word formation and derivation. Suggests ways in which this can be done in the teaching of Italian. Discusses the process of derivation from three perspectives: (1) contrastive analysis, (2) lexical fields, and (3) etymology. (SED)

  15. Generalized Derivative Based Kernelized Learning Vector Quantization

    NARCIS (Netherlands)

    Schleif, Frank-Michael; Villmann, Thomas; Hammer, Barbara; Schneider, Petra; Biehl, Michael; Fyfe, Colin; Tino, Peter; Charles, Darryl; Garcia-Osoro, Cesar; Yin, Hujun

    2010-01-01

    We derive a novel derivative based version of kernelized Generalized Learning Vector Quantization (KGLVQ) as an effective, easy to interpret, prototype based and kernelized classifier. It is called D-KGLVQ and we provide generalization error bounds, experimental results on real world data, showing

  16. Heteropolyacids in synthesis of benzoyl hydrazone derivatives ...

    African Journals Online (AJOL)

    Keggin type of heteropolyacids as green reusable and efficient catalyst was used in the synthesis of benzoyl hydrazones from reaction of benzoic acid hydrazide and aldehyde and ketone derivatives. The synthesis of N-acetyl and N-benzoyl derivatives has also been performed by the reaction of obtained benzoyl ...

  17. Stabilization of biomass-derived pyrolysis oils

    NARCIS (Netherlands)

    Venderbosch, R. H.; Ardiyanti, A. R.; Wildschut, J.; Oasmaa, A.; Heeres, H. J.

    BACKGROUND: Biomass is the only renewable feedstock containing carbon, and therefore the only alternative to fossil-derived crude oil derivatives. However, the main problems concerning the application of biomass for biofuels and bio-based chemicals are related to transport and handling, the limited

  18. Adsorption and desorption of cellulose derivatives

    NARCIS (Netherlands)

    Hoogendam, C.W.

    1998-01-01

    Cellulose derivatives, in particular carboxymethyl cellulose (CMC) are used in many (industrial) applications. The aim of this work is to obtain insight into the adsorption mechanism of cellulose derivatives on solid-liquid interfaces.

    In chapter

  19. Mesogenic benzothiazole derivatives with methoxy substituents

    Indian Academy of Sciences (India)

    In series I, -butyloxy to -tetradecyloxy derivatives exhibit nematic mesophase. Smectic A mesophase commences from the -dodecyloxy derivative as a monotropic phase and is retained up to the last member synthesized. All the members of series II exhibit enantiotropic nematic mesophase. The mesomorphic properties ...

  20. Synthesis and Cytotoxicity of Novel Hexahydrothienocycloheptapyridazinone Derivatives

    Directory of Open Access Journals (Sweden)

    Irene Marchesi

    2009-09-01

    Full Text Available Designed as a new group of tricyclic molecules containing the thienocycloheptapyridazinone ring system, a number of 2N-substituted-hexahydrothienocycloheptapyridazinone derivatives were synthesized and their biological activity evaluated. Among the synthesized compounds, derivatives 7d and 7h were found to possess cytotoxic activity against non-small cell lung cancer and central nervous system cancer cell lines, respectively.

  1. 5 CFR 2500.5 - Derivative classification.

    Science.gov (United States)

    2010-01-01

    ... 5 Administrative Personnel 3 2010-01-01 2010-01-01 false Derivative classification. 2500.5 Section 2500.5 Administrative Personnel OFFICE OF ADMINISTRATION, EXECUTIVE OFFICE OF THE PRESIDENT INFORMATION SECURITY REGULATION § 2500.5 Derivative classification. The Office of Administration serves only as the...

  2. 17 CFR 200.506 - Derivative classification.

    Science.gov (United States)

    2010-04-01

    ... 17 Commodity and Securities Exchanges 2 2010-04-01 2010-04-01 false Derivative classification. 200.506 Section 200.506 Commodity and Securities Exchanges SECURITIES AND EXCHANGE COMMISSION ORGANIZATION... Information and Material § 200.506 Derivative classification. Any document that includes paraphrases...

  3. Understanding the Derivative through the Calculus Triangle

    Science.gov (United States)

    Weber, Eric; Tallman, Michael; Byerley, Cameron; Thompson, Patrick W.

    2012-01-01

    Typical treatments of the derivative do not clearly convey the idea that the derivative function represents the original function's rate of change. Revealing the relationship between a function and its rate-of-change function for static values of "x" does not facilitate productive ways of thinking about generating the rate-of-change function or…

  4. The Option Value in Timing Derivative Trades

    NARCIS (Netherlands)

    Drost, Feico; van der Heijden, T.G.E.; Werker, Bas

    Risk-neutral traders executing derivative trades on behalf of portfolio managers maximize their expected profit compared to trading at pre-determined times by timing trades, using the quickly changing risk exposures of derivative baskets. The optimal order submission strategy is a sequence of stop

  5. A Theoretical Study of the Relationship between the Electrophilicity ω Index and Hammett Constant σp in [3+2] Cycloaddition Reactions of Aryl Azide/Alkyne Derivatives

    Directory of Open Access Journals (Sweden)

    Hicham Ben El Ayouchia

    2016-10-01

    Full Text Available The relationship between the electrophilicity ω index and the Hammett constant σp has been studied for the [2+3] cycloaddition reactions of a series of para-substituted phenyl azides towards para-substituted phenyl alkynes. The electrophilicity ω index—a reactivity density functional theory (DFT descriptor evaluated at the ground state of the molecules—shows a good linear relationship with the Hammett substituent constants σp. The theoretical scale of reactivity correctly explains the electrophilic activation/deactivation effects promoted by electron-withdrawing and electron-releasing substituents in both azide and alkyne components.

  6. Controllable Syntheses of MOF-Derived Materials.

    Science.gov (United States)

    Zou, Kang-Yu; Li, Zuo-Xi

    2017-12-12

    Metal-organic frameworks (MOFs), as an important kind of porous inorganic-organic hybrid materials with inherent outstanding physicochemistry characteristics, can be widely applied as versatile precursors for the facile preparation of functional MOF-derived materials. However, there are plenty of sophisticated factors during the synthetic process, which is far from reaching the goal of effectively controlling the nature of MOF-derived materials (such as the composition, morphology and surface area). Therefore, it is urgently necessary to develop regular protocols and concepts for controllable syntheses of MOF-derived materials. In this minireview, we mainly summarize and analyze complicated factors in the fabrication of MOF-derived materials according to recently reported literatures, and this provides a new insight into the rational design and syntheses of MOF-derived materials. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Generalized Fractional Derivative Anisotropic Viscoelastic Characterization

    Directory of Open Access Journals (Sweden)

    Harry H. Hilton

    2012-01-01

    Full Text Available Isotropic linear and nonlinear fractional derivative constitutive relations are formulated and examined in terms of many parameter generalized Kelvin models and are analytically extended to cover general anisotropic homogeneous or non-homogeneous as well as functionally graded viscoelastic material behavior. Equivalent integral constitutive relations, which are computationally more powerful, are derived from fractional differential ones and the associated anisotropic temperature-moisture-degree-of-cure shift functions and reduced times are established. Approximate Fourier transform inversions for fractional derivative relations are formulated and their accuracy is evaluated. The efficacy of integer and fractional derivative constitutive relations is compared and the preferential use of either characterization in analyzing isotropic and anisotropic real materials must be examined on a case-by-case basis. Approximate protocols for curve fitting analytical fractional derivative results to experimental data are formulated and evaluated.

  8. Zinc catalyzed Guanylation reaction of Amines with Carbodiimides ...

    Indian Academy of Sciences (India)

    ... 1 and 2 under similar reaction conditions. The catalytic guanylation of N–H bonds with heterocumulenesdisplays a broad substrate scope. The amines having electron donating groups underwent higher conversionthan the amines having electron withdrawing groups to afford corresponding guanidine or urea derivatives.

  9. First catalytic hetero-Diels-Alder reaction of imidazole-2-thiones and in silico biological evaluation of the cycloadducts

    NARCIS (Netherlands)

    Eleftheriadis, Nikolaos; Samatidou, Evanthia; Neochoritis, Constantinos G.

    The Lewis acid-catalyzed Diels-Alder reactions of suitably substituted imidazole-2-thiones with dienes were studied. It was found that the electron density of the imidazole core influenced the reaction, since electron withdrawing groups led to the novel spiro-derivatives 2 whereas electron donating

  10. Conformation of hindered piperidines: Spectroscopic evidence for ...

    Indian Academy of Sciences (India)

    Administrator

    C NMR; conformational analysis; boat forms. 1. Introduction. Many piperidine derivatives are found to possess pharmacological activity and form an essential part of the molecular structure of important drugs. 1. Most of the piperidine precursors are known to exist in chair conformation. Electron withdrawing groups. (–NO ...

  11. Synthesis, photoluminescence and electrochemical properties of 2 ...

    Indian Academy of Sciences (India)

    A new class of highly fluorescent 9,9'-bis-(alkyl)-2,7-diarylfluorene having electron withdrawing or electron donating groups on the -phenyl positions were synthesized and characterized. The highly luminescent fluorene derivatives, 1-6 showed blue emission (376-416 nm), narrow FWHM (∼ 50 nm), high quantum yield ...

  12. Drug laws and the 'derivative' problem.

    Science.gov (United States)

    King, Leslie A; Ujváry, István; Brandt, Simon D

    2014-01-01

    The concept of a 'derivative' is used widely in chemistry, where its precise meaning depends on the circumstances. However, numerous examples of derivative also occur in domestic drugs legislation, some of which stem from the 1961 United Nations Single Convention on Narcotic Drugs. There is a commonly held view that only 'first-order' derivatives should be considered: substances that can be created from a parent structure in a single chemical reaction. In other words, 'derivatives of derivatives' are excluded. However, some substances related to ecgonine (e.g. 2-carbomethoxytropinone) are clearly convertible to cocaine, even though this may require more than one reaction step. It follows that 2-carbomethoxytropinone is a controlled drug, a situation that most chemists would regard as perverse. A more extreme example of the complexity of 'derivative' is shown by the conversion of thebaine to buprenorphine. Even though this requires six or more stages, the US Drug Enforcement Administration successfully argued in a 1986 case that for the purposes of the Controlled Substances Act, the number of steps required was irrelevant; buprenorphine was a derivative of thebaine. Because the term derivative is rarely defined in statutes, the legal status of some substances, such as 2-bromo-LSD, is uncertain. Although a number of definitions of derivative can be found in the chemical literature, no single definition is adequate to describe all situations where it occurs in legislation. Unless qualified, it is suggested that the term derivative should be avoided in any future legislation. Copyright © 2013 John Wiley & Sons, Ltd.

  13. 40 CFR 721.10039 - Diethoxybenzenamine derivative, diazotized, coupled with aminonaphthalenesulfonic acid derivative...

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Diethoxybenzenamine derivative, diazotized, coupled with aminonaphthalenesulfonic acid derivative, ammonium salt (generic). 721.10039 Section... Substances § 721.10039 Diethoxybenzenamine derivative, diazotized, coupled with aminonaphthalenesulfonic acid...

  14. Risk management, derivatives and shariah compliance

    Science.gov (United States)

    Bacha, Obiyathulla Ismath

    2013-04-01

    Despite the impressive growth of Islamic Banking and Finance (IBF), a number of weaknesses remain. The most important of this is perhaps the lack of shariah compliant risk management tools. While the risk sharing philosophy of Islamic Finance requires the acceptance of risk to justify returns, the shariah also requires adherents to avoid unnecessary risk-maysir. The requirement to avoid maysir is in essence a call for the prudent management of risk. Contemporary risk management revolves around financial engineering, the building blocks of which are financial derivatives. Despite the proven efficacy of derivatives in the management of risk in the conventional space, shariah scholars appear to be suspicious and uneasy with their use in IBF. Some have imposed outright prohibition of their use. This paper re-examines the issue of contemporary derivative instruments and shariah compliance. The shariah compatibility of derivatives is shown in a number of ways. First, by way of qualitative evaluation of whether derivatives can be made to comply with the key prohibitions of the sharia. Second, by way of comparing the payoff profiles of derivatives with risk sharing finance and Bai Salam contracts. Finally, the equivalence between shariah compliant derivatives like the IPRS and Islamic FX Currency Forwards with conventional ones is presented.

  15. Derivation of GFDM Based on OFDM Principles

    Energy Technology Data Exchange (ETDEWEB)

    Hussein Moradi; Behrouz Farhang-Boroujeny

    2015-06-01

    This paper starts with discussing the principle based on which the celebrated orthogonal frequency division multiplexing (OFDM) signals are constructed. It then extends the same principle to construct the newly introduced generalized frequency division multiplexing (GFDM) signals. This novel derivation sheds light on some interesting properties of GFDM. In particular, our derivation seamlessly leads to an implementation of GFDM transmitter which has significantly lower complexity than what has been reported so far. Our derivation also facilitates a trivial understanding of how GFDM (similar to OFDM) can be applied in MIMO channels.

  16. Chiral separation of novel iminonaringenin derivatives.

    Science.gov (United States)

    Bouanini, Meriem; Belboukhari, Nasser; Menéndez, J Carlos; Sekkoum, Khaled; Cheriti, Abdelkarim; Aboul-Enein, Hassan Y

    2018-01-15

    A series of 4-iminonaringenin derivatives 2-6 have been prepared in good overall yields from a condensation reaction between naringenin and primary amines. The structures of all products were confirmed by ultraviolet, infrared, proton nuclear magnetic resonance, and carbon-13 nuclear magnetic resonance spectroscopic techniques. These derivatives were analyzed by high-performance liquid chromatography using polysaccharide-based chiral stationary phases, namely, Chiralpak IB and Chiralcel OD, using various mobile phases. 2-Propanol showed a high enantioselectivity for naringin and its derivatives using achiral column containing immobilized polysaccharides (Chiralpak IB). © 2018 Wiley Periodicals, Inc.

  17. Mechanism of Platinum Derivatives Induced Kidney Injury

    Directory of Open Access Journals (Sweden)

    Feifei YAN

    2015-09-01

    Full Text Available Platinum derivatives are the most widely used chemotherapeutic agents to treat solid tumors including ovarian, head and neck, and testicular germ cell tumors, lung cancer, and colorectal cancer. Two major problems exist, however, in the clinic use of platinum derivatives. One is the development of tumor resistance to the drug during therapy, leading to treatment failure. The other is the drug’s toxicity such as the cisplatin’s nephrotoxicity, which limits the dose that can be administered. This paper describes the mechanism of platinum derivatives induced kidney injury.

  18. Phytol-derived novel isoprenoid immunostimulants

    Directory of Open Access Journals (Sweden)

    Roshni Roy Chowdhury

    2012-03-01

    Full Text Available This review describes the adjuvanticity of novel diterpenoids (synthetic phytol derivatives compared to some commercially available adjuvants. The efficacy of the phytol-derived immunostimulants was evaluated in terms of their ability to activate innate immunity, amplify various antigen-specific immune responses and engender immunological memory with no discernible adverse effects in both competent and immune-deficient mice. The profile that emerges out of these studies reveals that the phytol derivatives are excellent immunostimulants, superior in many respects to a number of commercial adjuvants.

  19. Polyimides Derived from Novel Asymmetric Benzophenone Dianhydrides

    Science.gov (United States)

    Chuang, Chun-Hua (Inventor)

    2015-01-01

    This invention relates to the composition and processes for preparing thermoset polyimides derived from an asymmetric dianhydride, namely 2,3,3',4'-benzophenone dianhydride (a-BTDA) with at least one diamine, and a monofunctional terminal endcaps. The monofunctional terminating groups include 4-phenylethynylphthalic anhydride ester-acid derivatives, phenylethyl trimellitic anhydride (PETA) and its ester derivatives as well as 3-phenylethynylaniline. The process of polyimide composite comprises impregnating monomer reactants of dianhydride or its ester-acid derivatives, diamine and with monofunctional reactive endcaps into glass, carbon, quartz or synthetic fibers and fabrics, and then stack up into laminates and subsequently heated to between 150-375.degree. C. either at atmosphere or under pressure to promote the curing and crosslinking of the reactive endcaps to form a network of thermoset polyimides.

  20. Proteomics Applications in Dental Derived Stem Cells.

    Science.gov (United States)

    Li, Jie; Tian, Weidong; Song, Jinlin

    2017-07-01

    At present, the existence of a variety of dental derived stem cells has been documented. These cells displayed promising clinical application potential not only for teeth and its surrounding tissue regeneration, but also for other tissues, such as nerve and bone regeneration. Proteomics is an unbiased, global informatics tool that provides information on all protein expression levels as well as post-translational modification in cells or tissues and is applicable to dental derived stem cells research. Over the last decade, considerable progress has been made to study the global proteome, secrotome, and membrane proteome of dental derived stem cells. Here, we present an overview of the proteomics studies in the context of stem cell research. Particular attention is given to dental derived stem cell types as well as current challenges and opportunities. J. Cell. Physiol. 232: 1602-1610, 2017. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  1. Patient-Derived Antibody Targets Tumor Cells

    Science.gov (United States)

    An NCI Cancer Currents blog on an antibody derived from patients that killed tumor cells in cell lines of several cancer types and slowed tumor growth in mouse models of brain and lung cancer without evidence of side effects.

  2. Isolation of Platelet-Derived Extracellular Vesicles

    NARCIS (Netherlands)

    Aatonen, Maria; Valkonen, Sami; Böing, Anita; Yuana, Yuana; Nieuwland, Rienk; Siljander, Pia

    2017-01-01

    Platelets participate in several physiological functions, including hemostasis, immunity, and development. Additionally, platelets play key roles in arterial thrombosis and cancer progression. Given this plethora of functions, there is a strong interest of the role of platelet-derived

  3. Higher Derivative Corrections To Extended Supersymmetric Theories

    CERN Document Server

    Braun, G A

    2004-01-01

    We investigate higher-derivative terms in N = 2 supersymmetric effective actions. We systematically construct such terms in harmonic superspace despite the infinite redundancy in their description due to the infinite number of auxiliary fields. We write all 3- and 4-derivative terms on Higgs, Coulomb, and mixed branches, modulo the existence of superspace Chern-Simons-like terms. Among these terms are several with only holomorphic dependence on fields, and at least one satisfies a non-renormalization theorem. We then search for superspace Chern-Simons-like terms, which are those gauge-invariant terms which cannot be written solely in terms of field strength superfields and covariant derivatives, but in which gauge potential superfield appears explicitly. We find a class of four- derivative terms with N = 2 supersymmetry which, though locally on the Coulomb branch can be written solely in terms of field strengths, globally on the Coulomb branch are superspace Chern- Simons-like.

  4. Langmuir-Blodgett Films of Graphene Derivatives

    DEFF Research Database (Denmark)

    Petersen, Søren Vermehren

    The work presented in this PhD thesis can be divided into two main categories: 1) Syn-thesis and Langmuir-Blodgett assembly of graphene derivatives and 2) Application and characterization of graphene derivatives as an interface material in molecular electron-ics. While the first category could...... be divided further, the synthesis and Langmuir-Blodgett results are intertwined in such a way that it would be more confusing to pre-sent them separately. The Langmuir-Blodgett deposition also played a crucial, but more isolated, part in the investigation of graphene derivatives as interface material....... Solution processable graphene in the form of chemically derived graphene has been synthesized through the modified Hummers method with subsequent reduction into reduced graphene oxide with hydrazine. The completeness of oxidation, the effect of the refinement steps and the reduction of the graphene oxide...

  5. Particle production in higher derivative theory

    Indian Academy of Sciences (India)

    2015-11-27

    Lemaitre–Robertson–Walker cosmological model during the early stages of the universe is analysed in the framework of higher derivative theory. The universe has been considered as an open thermodynamic system where ...

  6. Catalytic combustion of coal-derived liquids

    Science.gov (United States)

    Bulzan, D. L.; Tacina, R. R.

    1981-01-01

    A noble metal catalytic reactor was tested with three grades of SRC 2 coal derived liquids, naphtha, middle distillate, and a blend of three parts middle distillate to one part heavy distillate. A petroleum derived number 2 diesel fuel was also tested to provide a direct comparison. The catalytic reactor was tested at inlet temperatures from 600 to 800 K, reference velocities from 10 to 20 m/s, lean fuel air ratios, and a pressure of 3 x 10 to the 5th power Pa. Compared to the diesel, the naphtha gave slightly better combustion efficiency, the middle distillate was almost identical, and the middle heavy blend was slightly poorer. The coal derived liquid fuels contained from 0.58 to 0.95 percent nitrogen by weight. Conversion of fuel nitrogen to NOx was approximately 75 percent for all three grades of the coal derived liquids.

  7. Analytical derivation of software failure regions

    OpenAIRE

    Shimeall, Timothy J.; Bolchoz, John Manning; Griffin, Rachel

    1991-01-01

    This paper proposes an analytical method for deriving software failure regions, which are regions of the input space that are mapped to failures by specific faults. Previous studies have used empirical rather than analytical approaches to derive failure regions. A manual technique is presented and proven to produce the necessary and sufficient conditions of a fault being executed and leading to a failure. Semiautomated tools to assist in the manual technique are discussed, as is the use of fa...

  8. The Theory of Quaternion Matrix Derivatives

    OpenAIRE

    Xu, Dongpo; Mandic, Danilo P.

    2014-01-01

    A systematic theory is introduced for calculating the derivatives of quaternion matrix function with respect to quaternion matrix variables. The proposed methodology is equipped with the matrix product rule and chain rule and it is able to handle both analytic and nonanalytic functions. This corrects a flaw in the existing methods, that is, the incorrect use of the traditional product rule. In the framework introduced, the derivatives of quaternion matrix functions can be calculated directly ...

  9. [Diuretic activity of benzimidazole urea derivatives].

    Science.gov (United States)

    Pashinskiĭ, V G; Romanova, T V; Mukhina, N A; Shkrabova, L V; Tetenchuk, K P

    1978-01-01

    The chemical structure of benzimidazol urea derivatives and physico-chemical properties of these compounds conditioned by it play a significant role in the manifestation of the emictory effect. Among the study substances a number of compounds displaying a marked, but short-lived diuretic action have been educed. In the manifestation of emictory properties in benzimidazol urea derivatives of importance is the character of the side chain and its ramification and also an even number of carbon atoms in the acyl radical.

  10. Four New Dicaffeoylspermidine Derivatives From Lycium barbarum

    Directory of Open Access Journals (Sweden)

    Zheng-Qun Zhou

    2016-12-01

    Full Text Available Four new dicaffeoylspermidine derivatives, lycibarbarspermidines P–S (1–4, were isolated from the fruit of Lycium barbarum (wolfberry. The structures were determined by extensive spectroscopic (HRESIMS, 1D NMR, and 2D NMR analyses and chemical methods. Dicaffeoylspermidine derivatives are a kind of major bioactive and characteristic constituents in wolfberry, and the discovery of 1–4 added new members of this family.

  11. Synthesis of Pharmacological Heterocyclic Derivatives Based Surfactants.

    Science.gov (United States)

    El-Sayed, Refat; Fadda, Ahmed A

    2016-01-01

    Synthesis of chromenopyrimidine derivatives and the related fused system carried out by the reaction of chromene derivative 1 with various reagents under suitable reaction conditions. Condensation of stearoyl chloride with these heterocycles, then, propoxylated the products using propylene oxide to produce surface active agents having a twofold capacity as surface and antimicrobial dynamic specialists which may be served in the production of medications, pesticides, beautifying agents or may be utilized as an antimicrobial. Some of the surface properties and antimicrobial activity were resolved.

  12. Insecticidal activity of menthol derivatives against mosquitoes.

    Science.gov (United States)

    Samarasekera, Radhika; Weerasinghe, Indira S; Hemalal, Kd Patrick

    2008-03-01

    The insecticidal activity of essential oil of Mentha piperita L. emend. Huds. against local mosquitoes as disease vectors was recognized and found to be due to the presence of menthol, which is the major aroma compound of the oil. The minor compounds of the oil, i.e. menthone, beta-caryophyllene, menthyl acetate, limonene, alpha-pinene and pulegone, showed either less or no activity against the mosquitoes tested. L-Menthol derivatives were synthesized and their knockdown effect and mortality were evaluated against local mosquitoes of Culex quinquefasciatus Say, Aedes aegypti L. and Anopheles tessellatus Theobald as disease vectors. This is the first report of mosquitocidal activity of menthol and its derivatives against Cx. quinquefasciatus, Ae. aegypti and An. tessellatus. Derivative synthesis followed by structure-activity relationship studies identified several derivatives, i.e. menthyl chloroacetate, menthyl dichloroacetate, menthyl cinnamate, menthone glyceryl acetal, thymol, alpha-terpineol and mugetanol, with enhanced mosquitocidal activity against Cx. quinquefasciatus, Ae. aegypti and An. tessellatus relative to the parent compound L-menthone. In ester derivatives of L-menthol the optimum activity is dependent on the size and shape of the ester group and the presence of chlorine atoms in the ester group. In structurally related derivatives of L-menthol the optimum activity is dependent on the aromaticity, the degree of unsaturation, the position of the hydroxy group and the type of functional group. (c) 2007 Society of Chemical Industry.

  13. Resolution enhancement in second-derivative spectra.

    Science.gov (United States)

    Czarnecki, Mirosław A

    2015-01-01

    Derivative spectroscopy is a powerful tool for the resolution enhancement in infrared, near-infrared, Raman, ultraviolet-visible, nuclear magnetic resonance, electron paramagnetic resonance, and fluorescence spectroscopy. Despite its great significance in analytical chemistry, not all aspects of the applications of this method have been explored as yet. This is the first systematic study of the parameters that influence the resolution enhancement in the second derivative spectra. The derivative spectra were calculated with the Savitzky-Golay method with different window size (5, 15, 25) and polynomial order (2, 4). The results obtained in this work show that the resolution enhancement in the second derivative spectra strongly depends on the data spacing in the original spectra, window size, polynomial order, and peak profile. As shown, the resolution enhancement is related to variations in the width of the peaks upon the differentiation. The present study reveals that in order to maximize the separation of the peaks in the second derivative spectra, the original spectra should be recorded at high resolution and differentiated using a small window size and high polynomial order. However, working with the real spectra one has to compromise between the noise reduction and optimization of the resolution enhancement in the second derivative spectra.

  14. Quadratic forms and Clifford algebras on derived stacks

    OpenAIRE

    Vezzosi, Gabriele

    2013-01-01

    In this paper we present an approach to quadratic structures in derived algebraic geometry. We define derived n-shifted quadratic complexes, over derived affine stacks and over general derived stacks, and give several examples of those. We define the associated notion of derived Clifford algebra, in all these contexts, and compare it with its classical version, when they both apply. Finally, we prove three main existence results for derived shifted quadratic forms over derived stacks, define ...

  15. Synthesis, spectroscopic characterization, DFT calculations and biological evaluation of benzothiazole derivative bearing Mn(II) and Ni(II) metal ions

    Science.gov (United States)

    El-Gamel, Nadia E. A.; Ali, Korany A.

    2017-11-01

    N-(benzo[d]thiazol-2-yl)-3-oxo-3-phenylpropanamide ligand and its Nickel and Manganese complexes have been synthesized and characterized by elemental and thermal analyses, IR, diffuse reflectance, mass and UV-Vis spectra, molar conductance and magnetic moment measurements. The decomposition mechanism and thermal stability of the investigated complexes are interpreted in terms of their structures. The thermal behaviour of the complexes has been studied and different thermodynamic parameters are calculated using Coats-Redfern method. N-(benzo[d]thiazol-2-yl)-3-oxo-3-phenylpropanamide is a neutral bidentate ligand coordinating metal ions via thiazole ring nitrogen and amide carbonyl O forming high spin octahedral complexes with Mn(II) (2) and distorted square planar in case of Ni(II) (1). Natural bond orbital analysis and geometry optimization were carried out at DFT/B3LYP/6-31G(d) level of theory for the ligand and the mentioned complexes. Ab inito computations at the HF/6-31G(d) level of the theory is conducted in order to detect any probability of a hydrogen bond formation in the ligand. The dipole moment of the Ni(II) and Mn(II) complexes is recorded to be 9.69 and 7.39 Debye, respectively, indicating that the complexes are more polarized than the ligand 2.39 Debye. The in vitro biological activity of the metal chelates is screened against the Gram-positive bacteria (Staphylococcus aureus) and Gram-negative bacteria (Escherichia coli), fungus (Aspergillus flavus, Candida albicans). Ni(II) complexes displayed the highest activity against Candida albicans and Staphylococcus aureus with MIC values of 13, 30 μg/cm3, respectively.

  16. Synthesis and Antifungal Activity of Azetidinone and Thiazolidinones Derivatives of 2-Amino-6-(2-naphthalenylthiazolo[3,2-d]thiadiazole

    Directory of Open Access Journals (Sweden)

    K. H. Patel

    2006-01-01

    Full Text Available 2-Amino-6-(2-naphthalenylthiazolo[3,2-d]thiadiazole [1] was prepared by treatment of KCNS and Br2 on 2-Amino-4-(2-naphthalenyl thiazole. This amine on facile condensation with aromatic aldehydes afford Schiff Base/anils/azomethines(2a-h. These anils on cyclocondensation reaction with chloro acetyl chloride and thio glycolic acid (i.e. mercapto acetic acid afford 2-azetidinones and 4-thiazolidinones respectively. The prepared compounds have been screened on some stains of fungai.

  17. 32 CFR 2400.14 - Use of derivative classification.

    Science.gov (United States)

    2010-07-01

    ... 32 National Defense 6 2010-07-01 2010-07-01 false Use of derivative classification. 2400.14... SECURITY PROGRAM Derivative Classification § 2400.14 Use of derivative classification. (a) Derivative... person who applies derivative classification markings believes that the paraphrasing, restating, or...

  18. Gateaux and Frechet Derivative in Intuitionistic Fuzzy Normed Linear spaces

    OpenAIRE

    Dinda, B.; Samanta, T. K.; Bera, U. K.

    2010-01-01

    Intuitionistic Fuzzy derivative, Intuitionistic Fuzzy Gateaux derivative, Intuitionistic Fuzzy Fr\\'{e}chet derivative are defined and a few of their properties are studied. The relation between Intuitionistic Fuzzy Gateaux derivative and Intuitionistic Fuzzy Fr\\'{e}chet derivative are emphasized.

  19. Studies on Synthesis of Some Novel Heterocyclic Azlactone Derivatives and Imidazolinone Derivatives and their Antimicrobial Activity

    Directory of Open Access Journals (Sweden)

    Rakesh N. Mistry

    2005-01-01

    Full Text Available p - Methyl benzoic acid on reaction with phosphorus pentachloride gives p - methyl benzoyl chloride derivative which on condensation with glycine gives p - methyl benzoyl glycine derivative. Now, this p - methyl benzoyl glycine derivative on condensation with various substituted aldehydes gives corresponding substituted 4 - [aryl methylidine] - 2 - [p - methyl phenyl] - oxazole - 5 - one derivatives [1(a-j]. Further, these derivatives [1(a-j] on condensation with 4 , 4’ - diamino diphenyl sulphone gives corresponding substituted imidazolinone - dibenzsulphone derivatives [2(a-j], on condensation with 4 , 4’ - diamino diphenyl methane gives corresponding substituted imidazolinone - dibenzmethane derivatives [3(a-j], on condensation with 4,4’- diamino benzanilide gives corresponding substituted imidazolinone - benzanilide derivatives [4(a-j] and on condensation with 2 - amino pyridine gives corresponding substituted imidazolinone - pyridine derivatives [5(a-j] respectively. Structure elucidation of synthesised compounds has been made on the basis of elemental analysis, I.R. spectral studies and 1H N.M.R. spectral studies. The antimicrobial activity of the synthesised compounds has been studied against the cultures “Staphylococcus aureus”, “Escherichia coli” and “Candela albicans”.

  20. Adaptive synchronization of the complex dynamical network with non-derivative and derivative coupling

    Energy Technology Data Exchange (ETDEWEB)

    Xu Yuhua, E-mail: yuhuaxu2004@163.co [College of Information Science and Technology, Donghua University, Shanghai 201620 (China) and Department of Maths, Yunyang Teachers' College, Hubei 442000 (China); Zhou Wuneng, E-mail: wnzhou@163.co [College of Information Science and Technology, Donghua University, Shanghai 201620 (China); Fang Jian' an [College of Information Science and Technology, Donghua University, Shanghai 201620 (China); Sun Wen [School of Mathematics and Information, Yangtze University, Hubei Jingzhou 434023 (China)

    2010-04-05

    This Letter investigates the synchronization of a general complex dynamical network with non-derivative and derivative coupling. Based on LaSalle's invariance principle, adaptive synchronization criteria are obtained. Analytical result shows that under the designed adaptive controllers, a general complex dynamical network with non-derivative and derivative coupling can asymptotically synchronize to a given trajectory, and several useful criteria for synchronization are given. What is more, the coupling matrix is not assumed to be symmetric or irreducible. Finally, simulations results show the method is effective.

  1. Deriving Framework Usages Based on Behavioral Models

    Science.gov (United States)

    Zenmyo, Teruyoshi; Kobayashi, Takashi; Saeki, Motoshi

    One of the critical issue in framework-based software development is a huge introduction cost caused by technical gap between developers and users of frameworks. This paper proposes a technique for deriving framework usages to implement a given requirements specification. By using the derived usages, the users can use the frameworks without understanding the framework in detail. Requirements specifications which describe definite behavioral requirements cannot be related to frameworks in as-is since the frameworks do not have definite control structure so that the users can customize them to suit given requirements specifications. To cope with this issue, a new technique based on satisfiability problems (SAT) is employed to derive the control structures of the framework model. In the proposed technique, requirements specifications and frameworks are modeled based on Labeled Transition Systems (LTSs) with branch conditions represented by predicates. Truth assignments of the branch conditions in the framework models are not given initially for representing the customizable control structure. The derivation of truth assignments of the branch conditions is regarded as the SAT by assuming relations between termination states of the requirements specification model and ones of the framework model. This derivation technique is incorporated into a technique we have proposed previously for relating actions of requirements specifications to ones of frameworks. Furthermore, this paper discuss a case study of typical use cases in e-commerce systems.

  2. Numerical derivative techniques for trajectory optimization

    Science.gov (United States)

    Hallman, Wayne P.

    1990-01-01

    The adoption of robust numerical optimization techniques in trajectory simulation programs has resulted in powerful design and analysis tools. These trajectory simulation/optimization programs are widely used, and a representative list includes the GTS system, the POST program, and newer collocation methods such as OTIS and FONPAC. All of these programs rely on optimization algorithms which require objective function and constraint gradient data during the iteration process. However, most trajectory optimization problems lack simple analytical expressions for these derivatives. In the general case a function evaluation involves integrating aerodynamic, propulsive, and gravity forces over multiple trajectory phases with complex control models. With the newer collocation methods, the integration is replaced by defect constraints and cubic approximations for the state. While analytic gradient expressions can sometimes be derived for trajectory optimization problems, the derivation is cumbersome, time consuming, and prone to mistakes. Fortunately, an alternate method exists for the gradient evaluation, namely finite difference approximations. In this paper some finite difference gradient techniques developed for use with the GTS system are presented. These techniques include methods for computing first and second partial derivatives of single and multiple sets of functions. A key feature of these methods is an error control mechanism which automatically adjusts the perturbation size to obtain accurate derivative values.

  3. PROCEDURES FOR THE DERIVATION OF EQUILIBRIUM ...

    Science.gov (United States)

    This equilibrium partitioning sediment benchmark (ESB) document describes procedures to derive concentrations for 32 nonionic organic chemicals in sediment which are protective of the presence of freshwater and marine benthic organisms. The equilibrium partitioning (EqP) approach was chosen because it accounts for the varying biological availability of chemicals in different sediments and allows for the incorporation of the appropriate biological effects concentration. This provides for the derivation of benchmarks that are causally linked to the specific chemical, applicable across sediments, and appropriately protective of benthic organisms. EqP can be used to calculate ESBs for any toxicity endpoint for which there are water-only toxicity data; it is not limited to any single effect endpoint. For the purposes of this document, ESBs for 32 nonionic organic chemicals, including several low molecular weight aliphatic and aromatic compounds, pesticides, and phthalates, were derived using Final Chronic Values (FCV) from Water Quality Criteria (WQC) or Secondary Chronic Values (SCV) derived from existing toxicological data using the Great Lakes Water Quality Initiative (GLI) or narcosis theory approaches. These values are intended to be the concentration of each chemical in water that is protective of the presence of aquatic life. For nonionic organic chemicals demonstrating a narcotic mode of action, ESBs derived using the GLI approach specifically for fres

  4. [Antiamyloid properties of fullerene C60 derivatives].

    Science.gov (United States)

    Bobylev, A G; Shpagina, M D; Bobyleva, L G; Okuneva, A D; Piotrovskiĭ, L B; Podlubnaia, Z A

    2012-01-01

    A comparative estimation of the ability of complexes of fullerene C60 with polyvinylpyrrolidone and fullerene C60 derivatives (the sodium salt of the polycarboxylic derivative of fullerene C60, sodium fullerenolate), has been carried out. The fullerenes destroyed amyloid fibrils of the Abeta(1-42) peptide of the brain and the muscle X-protein. A study of the effect of fullerenes on muscle actin showed that complexes of fullerene C60 with polyvinylpyrrolidone and sodium fullerenolate did not prevent the filament formation of actin, nor did they destroy its filaments in vitro. Conversely, sodium salt of the polycarboxylic derivative of fullerene C60 destroyed actin filaments and prevented their formation. It was concluded that sodium fullerenolate and complexes of fullerene C60 with polyvinylpyrrolidone are the most effective antiamyloid compounds among the fullerenes examined.

  5. Isolation of Platelet-Derived Extracellular Vesicles.

    Science.gov (United States)

    Aatonen, Maria; Valkonen, Sami; Böing, Anita; Yuana, Yuana; Nieuwland, Rienk; Siljander, Pia

    2017-01-01

    Platelets participate in several physiological functions, including hemostasis, immunity, and development. Additionally, platelets play key roles in arterial thrombosis and cancer progression. Given this plethora of functions, there is a strong interest of the role of platelet-derived (extracellular) vesicles (PDEVs) as functional mediators and biomarkers. Moreover, the majority of the blood-borne EVs are thought to originate from either platelets or directly from the platelet precursor cells, the megakaryocytes, which reside in the bone marrow. To circumvent confusion, we use the term PDEVs for both platelet-derived and/or megakaryocyte-derived EVs. PDEVs can be isolated from blood or from isolated platelets after activation. In this chapter, we describe all commonly used PDEV isolation methods from blood and prepurified platelets.

  6. Holographic superconductivity from higher derivative theory

    Science.gov (United States)

    Wu, Jian-Pin; Liu, Peng

    2017-11-01

    We construct a 6 derivative holographic superconductor model in the 4-dimensional bulk spacetimes, in which the normal state describes a quantum critical (QC) phase. The phase diagram (γ1 ,Tˆc) and the condensation as the function of temperature are worked out numerically. We observe that with the decrease of the coupling parameter γ1, the critical temperature Tˆc decreases and the formation of charged scalar hair becomes harder. We also calculate the optical conductivity. An appealing characteristic is a wider extension of the superconducting energy gap, comparing with that of 4 derivative theory. It is expected that this phenomena can be observed in the real materials of high temperature superconductor. Also the Homes' law in our present models with 4 and 6 derivative corrections is explored. We find that in certain range of parameters γ and γ1, the experimentally measured value of the universal constant C in Homes' law can be obtained.

  7. Synthesis of azido derivatives of mucobromic acid

    Directory of Open Access Journals (Sweden)

    N. Mbebe

    2013-04-01

    Full Text Available Mucobromic acid is a highly reactive multicentered molecule. It was converted to its corresponding but unstable diazido derivative by reaction with two equivalents of sodium azide. The resultant 3,4-diazido-5-hydroxyfuran-2(5H-one was obtained in moderate yield (42% but decomposed readily even at low temperatures. Its more stable analogue 3,4-diazido-5-methoxyfuran-2(5H-one was obtained in excellent yield after reacting 5-methoxy-3,4-dibromofuranone with two equivalents of sodium azide. The 4,5-dibromopyridazinones which are in effect masked mucobromic acid derivatives, underwent nucleophilic substitution reactions with various nucleophiles, including azides and afforded corresponding azidopyridazinones in good yields. The synthesized azido-furanone and pyridazinone derivatives are earmarked for click reactions.DOI: http://dx.doi.org/10.4314/bcse.v27i1.17

  8. Immunosuppressive decalin derivatives from red yeast rice.

    Science.gov (United States)

    Zhu, Lin; Lu, Jing-Guang; Li, Ting; Zhu, Guo-Yuan; Han, Quan-Bin; Hsiao, Wen-Luan; Liu, Liang; Jiang, Zhi-Hong

    2012-04-27

    Five new decalin derivatives (1-5), together with two known compounds (6 and 7), were isolated from the ethyl acetate extract of red yeast rice. Their structures were elucidated by means of NMR and mass spectroscopic analyses. Monascusic lactone A (1) is the first reported naturally occurring decalin derivative possessing a spiro lactone at the C-1 position. The immunosuppressive effects of all these isolates (1-7) on human T cell proliferation were investigated, and all, especially monascusic acids B (2), C (3), D (4), and A (6) and heptaketide (7), suppressed human T cell proliferation in a dose-dependent manner from 10 to 100 μM. This is the first report on the immunosuppressive activity of decalin derivatives. © 2012 American Chemical Society and American Society of Pharmacognosy

  9. Azobenzene derivatives carrying a nitroxide radical.

    Science.gov (United States)

    Nakatsuji, Shin'ichi; Fujino, Masahiro; Hasegawa, Satoko; Akutsu, Hiroki; Yamada, Jun-ichi; Gurman, Vladimir S; Kh Vorobiev, Andrey

    2007-03-16

    Several trans-azobenzene derivatives carrying a nitroxide (aminoxyl) radical (2a, 6a-12a) were prepared, and their photoisomerization reactions to the corresponding cis-isomers were investigated. Although no fruitful results could be obtained for the photoisomerizations of the derivatives with para-subsituents (9a-12a), the unsubstututed derivatives at the para-position (2a, 6a, 7a, 8a) were found to show photoisomerizations by irradiation to give the corresponding cis-isomers (2b, 6b, 7b, 8b), being isolated as relatively stable solid materials, and the change of the intermolecular magnetic interactions was apparently observed by the structural change for each photochromic couple.

  10. Funding climate adaptation strategies with climate derivatives

    Directory of Open Access Journals (Sweden)

    L. Richard Little

    2015-01-01

    Full Text Available Climate adaptation requires large capital investments that could be provided not only by traditional sources like governments and banks, but also by derivatives markets. Such markets would allow two parties with different tolerances and expectations about climate risks to transact for their mutual benefit and, in so doing, finance climate adaptation. Here we calculate the price of a derivative called a European put option, based on future sea surface temperature (SST in Tasmania, Australia, with an 18 °C strike threshold. This price represents a quantifiable indicator of climate risk, and forms the basis for aquaculture industries exposed to the risk of higher SST to finance adaptation strategies through the sale of derivative contracts. Such contracts provide a real incentive to parties with different climate outlooks, or risk exposure to take a market assessment of climate change.

  11. Synthesis and Physicochemical Characterization of Chitin Derivatives

    Directory of Open Access Journals (Sweden)

    İlhan Uzun

    2013-01-01

    Full Text Available Firstly, chitin derivatives were synthesized. For this purpose, chitin was modified via ring-opening reaction with cyclic anhydrides in lithium chloride/N,N-dimethylacetamide. Then, chitin derivatives synthesized were characterized by FTIR, 1H NMR, 13C NMR, and U-Vis spectroscopies and scanning electron microscopy. Thermogravimetric analysis was performed to investigate the thermal stability of chitin derivatives. Thermogravimetric analysis results showed that chitin modified with trimellitic anhydride is thermally more stable than chitin modified with phthalic anhydride. In addition, the electrical conductivity of chitin modified with phthalic anhydride and trimellitic anhydride was also measured. Electrical conductivity measurement results showed that the electrical conductivity of chitin modified with trimellitic anhydride (1.2×10−4 S cm−1 is higher than that of chitin modified with phthalic anhydride (9.2×10−5 S cm−1.

  12. Holographic superconductivity from higher derivative theory

    Directory of Open Access Journals (Sweden)

    Jian-Pin Wu

    2017-11-01

    Full Text Available We construct a 6 derivative holographic superconductor model in the 4-dimensional bulk spacetimes, in which the normal state describes a quantum critical (QC phase. The phase diagram (γ1,Tˆc and the condensation as the function of temperature are worked out numerically. We observe that with the decrease of the coupling parameter γ1, the critical temperature Tˆc decreases and the formation of charged scalar hair becomes harder. We also calculate the optical conductivity. An appealing characteristic is a wider extension of the superconducting energy gap, comparing with that of 4 derivative theory. It is expected that this phenomena can be observed in the real materials of high temperature superconductor. Also the Homes' law in our present models with 4 and 6 derivative corrections is explored. We find that in certain range of parameters γ and γ1, the experimentally measured value of the universal constant C in Homes' law can be obtained.

  13. Dissociation of inflectional and derivational morphology.

    Science.gov (United States)

    Miceli, G; Caramazza, A

    1988-09-01

    A patient is described who makes morphological errors in spontaneous sentence production and in repetition of single words. The great majority of these errors were substitutions of inflectional affixes. The patient did make some derivational errors in repeating derived words but almost never made such errors for nonderived words. The inflectional errors for adjectives and nouns occurred mostly on the plural forms for nouns and adjectives and on the feminine form for adjectives. For verbs, inflectional errors were produced for all tense, aspect, and mood forms. There were no indications that these latter verb features constrained the form of inflectional errors produced. The results are interpreted as support for the thesis that morphological processes are located in the lexicon but that inflectional and derivational processes constitute autonomous subcomponents of the lexicon.

  14. FINANCIAL DERIVATIVES - MEANINGS BEYOND SUBPRIME CRISIS STIGMA

    Directory of Open Access Journals (Sweden)

    FELICIA RAMONA BIRĂU

    2012-12-01

    Full Text Available Derivatives are designed as complex financial instruments and their main aim is to manage the risk associated with the underlying asset, in order to ensure against fluctuations in value, or to profit from periods of inactivity, instability or decline. In recent years financial derivatives have experienced a fulminant development and also they have been perceived as an effective lever of the modern economy. The subprime crisis was triggered by a quite significant financial infrastructure glitch, which coalesced around certain factors influence, such as : highly permissive regulation of financial markets, speculative bubbles, underperforming risk management, liquidity injections and structural imbalances. Despite the fact that is a innovative segment and quite difficult affordable as understanding level of the operation mechanisms, financial derivatives were only the tool triggering this global dimension crisis.

  15. Gold(I-catalyzed hydroarylation reaction of aryl (3-iodoprop-2-yn-1-yl ethers: synthesis of 3-iodo-2H-chromene derivatives

    Directory of Open Access Journals (Sweden)

    Pablo Morán-Poladura

    2013-10-01

    Full Text Available An efficient entry to the preparation of elusive 4-unsubstituted-3-iodo-2H-chromenes has been accomplished as result of a catalytic cyclization. Thus, upon exposition of [(3-iodoprop-2-yn-1-yloxy]arenes to IPrAuNTf2 (3 mol %, in 1,4-dioxane at 100 °C, the desired heterocyclic motif is readily assembled. This process nicely tolerates a variety of functional groups and, interestingly, it is compatible with the presence of strong electron-withdrawing groups attached to the arene. The overall transformation can be termed as a new example of a migratory cycloisomerization and, formally, it involves well-blended 1,2-iodine shift and hydroarylation steps.

  16. Halogenated coumarin derivatives as novel seed protectants.

    Science.gov (United States)

    Brooker, N; Windorski, J; Bluml, E

    2008-01-01

    Development of new and improved antifungal compounds that are target-specific is backed by a strong Federal, public and commercial mandate. Many plant-derived chemicals have proven fungicidal properties, including the coumarins (1,2-Benzopyrone) found in a variety of plants such as clover, sweet woodruff and grasses. Preliminary research has shown the coumarins to be a highly active group of molecules with a wide range of antimicrobial activity against both fungi and bacteria. It is believed that these cyclic compounds behave as natural pesticidal defence molecules for plants and they represent a starting point for the exploration of new derivative compounds possessing a range of improved antifungal activity. Within this study, derivatives of coumarin that were modified with halogenated side groups were screened for their antifungal activity against a range of soil-borne plant pathogenic fungi. Fungi included in this in vitro screen included Macrophomina phaseolina (charcoal rot), Phytophthora spp. (damping off and seedling rot), Rhizoctonia spp. (damping off and root rot) and Pythium spp. (seedling blight), four phylogenetically diverse and economically important plant pathogens. Studies indicate that these halogenated coumarin derivatives work very effectively in vitro to inhibit fungal growth and some coumarin derivatives have higher antifungal activity and stability as compared to the original coumarin compound alone. The highly active coumarin derivatives are brominated, iodinated and chlorinated compounds and results suggest that besides being highly active, very small amounts can be used to achieve LD100 rates. In addition to the in vitro fungal inhibition assays, results of polymer seed coating compatibility and phytotoxicity testing using these compounds as seed treatments will also be reported. These results support additional research in this area of natural pesticide development.

  17. A note on derivations in semiprime rings

    Directory of Open Access Journals (Sweden)

    Joso Vukman

    2005-12-01

    Full Text Available We prove in this note the following result. Let n>1 be an integer and let R be an n!-torsion-free semiprime ring with identity element. Suppose that there exists an additive mapping D:R→R such that D(xn=∑j=1nxn−jD(xxj−1 is fulfilled for all x∈R. In this case, D is a derivation. This research is motivated by the work of Bridges and Bergen (1984. Throughout, R will represent an associative ring with center Z(R. Given an integer n>1, a ring R is said to be n-torsion-free if for x∈R, nx=0 implies that x=0. Recall that a ring R is prime if for a,b∈R, aRb=(0 implies that either a=0 or b=0, and is semiprime in case aRa=(0 implies that a=0. An additive mapping D:R→R is called a derivation if D(xy=D(xy+xD(y holds for all pairs x,y∈R and is called a Jordan derivation in case D(x2=D(xx+xD(x is fulfilled for all x∈R. Every derivation is a Jordan derivation. The converse is in general not true. A classical result of Herstein (1957 asserts that any Jordan derivation on a prime ring with characteristic different from two is a derivation. A brief proof of Herstein's result can be found in 1988 by Brešar and Vukman. Cusack (1975 generalized Herstein's result to 2-torsion-free semiprime rings (see also Brešar (1988 for an alternative proof. For some other results concerning derivations on prime and semiprime rings, we refer to Brešar (1989, Vukman (2005, Vukman and Kosi-Ulbl (2005.

  18. Quantum mechanics of 4-derivative theories

    CERN Document Server

    Salvio, Alberto

    2016-01-01

    A renormalizable theory of gravity is obtained if the dimension-less 4-derivative kinetic term of the graviton, which classically suffers from negative unbounded energy, admits a sensible quantisation. We find that a 4-derivative degree of freedom involves a canonical coordinate with unusual time-inversion parity, and that a correspondingly unusual representation must be employed for the relative quantum operator. The resulting theory has positive energy eigenvalues, normalisable wave functions, unitary evolution in a negative-norm configuration space. We present a formalism for quantum mechanics with a generic norm.

  19. New coumarin derivatives as carbonic anhydrase inhibitors.

    Science.gov (United States)

    Karataş, Mert Olgun; Alici, Bülent; Cakir, Umit; Cetinkaya, Engin; Demir, Dudu; Ergün, Adem; Gençer, Nahit; Arslan, Oktay

    2014-06-01

    In the current study, a series of 4-chloromethyl-7-hydroxy-coumarin derivatives containing imidazolium, benzimidazolium, bisbenzimidazolium and quaternary ammonium salts were synthesized, characterized and the inhibition effects of the derivatives on human carbonic anhydrases (hCA I and hCA II) were investigated as in vitro. Structures of these coumarins were confirmed by FT-IR, (1)H NMR, (13)C NMR and LC-MS analyses. Structure activity relationship study showed that 3d (IC50: 79 μM for hCA I and 88 μM for hCA II) performed higher inhibitory activity than others.

  20. Quantum mechanics of 4-derivative theories

    Energy Technology Data Exchange (ETDEWEB)

    Salvio, Alberto [Universidad Autonoma de Madrid and Instituto de Fisica Teorica IFT-UAM/CSIC, Departamento de Fisica Teorica, Madrid (Spain); Strumia, Alessandro [Dipartimento di Fisica, Universita di Pisa (Italy); CERN, Theory Division, Geneva (Switzerland); INFN, Pisa (Italy)

    2016-04-15

    A renormalizable theory of gravity is obtained if the dimension-less 4-derivative kinetic term of the graviton, which classically suffers from negative unbounded energy, admits a sensible quantization. We find that a 4-derivative degree of freedom involves a canonical coordinate with unusual time-inversion parity, and that a correspondingly unusual representation must be employed for the relative quantum operator. The resulting theory has positive energy eigenvalues, normalizable wavefunctions, unitary evolution in a negative-norm configuration space. We present a formalism for quantum mechanics with a generic norm. (orig.)

  1. Structural studies of 4-aminoantipyrine derivatives

    Science.gov (United States)

    Cunha, Silvio; Oliveira, Shana M.; Rodrigues, Manoel T.; Bastos, Rodrigo M.; Ferrari, Jailton; de Oliveira, Cecília M. A.; Kato, Lucília; Napolitano, Hamilton B.; Vencato, Ivo; Lariucci, Carlito

    2005-10-01

    Reaction of 4-aminoantipyrine with acetylacetone, ethyl acetoacetate, benzoyl isothiocyanate, phenyl isothiocyanate, maleic anhydride and methoxymethylene Meldrum's acid afforded a series of new antipyrine derivatives. The antibacterial activity of the synthesized compounds against Micrococcus luteus ATCC 9341, Staphilococcus aureus ATCC 29737, and Escherichia coli ATCC 8739 was evaluated and the minimal inhibitory concentration determined. Modest activity was found only to the maleamic acid obtained from the reaction of 4-aminoantipyrine and maleic anhydride. 1H NMR investigation of this maleamic acid showed that it is slowly converted to the corresponding toxic maleimide. The structures of three derivatives were determined by X-ray diffraction analysis.

  2. Orchard navigation using derivative free Kalman filtering

    DEFF Research Database (Denmark)

    Hansen, Søren; Bayramoglu, Enis; Andersen, Jens Christian

    2011-01-01

    This paper describes the use of derivative free filters for mobile robot localization and navigation in an orchard. The localization algorithm fuses odometry and gyro measurements with line features representing the surrounding fruit trees of the orchard. The line features are created on basis of 2......D laser scanner data by a least square algorithm. The three derivative free filters are compared to an EKF based localization method on a typical run covering four rows in the orchard. The Matlab R toolbox Kalmtool is used for easy switching between different filter implementations without the need...

  3. Special relativity derived from spacetime magma.

    Science.gov (United States)

    Greensite, Fred

    2014-01-01

    We present a derivation of relativistic spacetime largely untethered from specific physical considerations, in constrast to the many physically-based derivations that have appeared in the last few decades. The argument proceeds from the inherent magma (groupoid) existing on the union of spacetime frame components [Formula: see text] and Euclidean [Formula: see text] which is consistent with an "inversion symmetry" constraint from which the Minkowski norm results. In this context, the latter is also characterized as one member of a class of "inverse norms" which play major roles with respect to various unital [Formula: see text]-algebras more generally.

  4. Hydrogermylation of itaconic and sorbic derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Gar, T.K.; Viktorov, N.A.; Nosova, V.M.; Kisin, A.V.; Ivashchenko, D.A.; Popkov, M.K.; Mironov, V.F.

    1987-10-10

    We have investigated the reactions of trichlorogermane with itaconic acid and its derivatives and also with derivatives of sorbic acid. It was shown that the acid chlorides and the anhydride of itaconic acid readily undergo addition with the trichlorogermane ether complex. The structures of the compounds obtained were determined by means of /sup 1/H and /sup 13/C NMR spectroscopy with the use of model compounds: 3-butenoyl chloride, methyl 3-butenoate, crotonoyl chloride, methyl crotonate, and products of the addition of trichlorogermane ether complex to the latter.

  5. Special relativity derived from spacetime magma.

    Directory of Open Access Journals (Sweden)

    Fred Greensite

    Full Text Available We present a derivation of relativistic spacetime largely untethered from specific physical considerations, in constrast to the many physically-based derivations that have appeared in the last few decades. The argument proceeds from the inherent magma (groupoid existing on the union of spacetime frame components [Formula: see text] and Euclidean [Formula: see text] which is consistent with an "inversion symmetry" constraint from which the Minkowski norm results. In this context, the latter is also characterized as one member of a class of "inverse norms" which play major roles with respect to various unital [Formula: see text]-algebras more generally.

  6. Method of thermal derivative gradient analysis (TDGA

    Directory of Open Access Journals (Sweden)

    M. Cholewa

    2009-07-01

    Full Text Available In this work a concept of thermal analysis was shown, using for crystallization kinetics description the temperature derivatives after time and direction. Method of thermal derivative gradient analysis (TDGA is assigned for alloys and metals investigation as well as cast composites in range of solidification. The construction and operation characteristics were presented for the test stand including processing modules and probes together with thermocouples location. Authors presented examples of results interpretation for AlSi11 alloy castings with diversified wall thickness and at different pouring temperature.

  7. Effects of oxyresveratrol and its derivatives on cultured P19-derived ...

    African Journals Online (AJOL)

    Oxyresveratrol and derivatives were then evaluated for their ability to enhance the survival of P19 derived neuronal cells by XTT method, in comparison with the widely known antioxidants, Trolox and ascorbic acid. Phase-contrast microscopic images of the neurons under various conditions were also taken and analyzed.

  8. Enantioselective Michael Addition of Malonates to Chalcone Derivatives Catalyzed by Dipeptide-derived Multifunctional Phosphonium Salts.

    Science.gov (United States)

    Cao, Dongdong; Fang, Guosheng; Zhang, Jiaxing; Wang, Hongyu; Zheng, Changwu; Zhao, Gang

    2016-10-21

    Highly enantioselective Michael addition of malonates to enones catalyzed by dipeptide-derived multifunctional phosphonium salts has been developed. The newly established catalytic system was characterized with its wide substrate scope featured with aliphatic aldehyde-derived enones and substituted malonates. The gram scale-up synthesis of adducts can also be successfully achieved under optimal conditions with both excellent yield and enantioselectivity.

  9. Derivation and characterization of a pig embryonic stem cell-derived exocrine pancreatic cell line

    Science.gov (United States)

    The establishment and initial characterization of a pig embryonic stem cell-derived pancreatic cell line, PICM-31, and a colony-cloned derivative cell line, PICM-31A, is described. The cell lines were propagated for several months at split ratios of 1:3 or 1:5 at each passage on STO feeder cells af...

  10. Optimal economic order quantity for buyer-distributor-vendor supply chain with backlogging derived without derivatives

    Science.gov (United States)

    Teng, Jinn-Tsair; Cárdenas-Barrón, Leopoldo Eduardo; Lou, Kuo-Ren; Wee, Hui Ming

    2013-05-01

    In this article, we first complement an inappropriate mathematical error on the total cost in the previously published paper by Chung and Wee [2007, 'Optimal the Economic Lot Size of a Three-stage Supply Chain With Backlogging Derived Without Derivatives', European Journal of Operational Research, 183, 933-943] related to buyer-distributor-vendor three-stage supply chain with backlogging derived without derivatives. Then, an arithmetic-geometric inequality method is proposed not only to simplify the algebraic method of completing prefect squares, but also to complement their shortcomings. In addition, we provide a closed-form solution to integral number of deliveries for the distributor and the vendor without using complex derivatives. Furthermore, our method can solve many cases in which their method cannot, because they did not consider that a squared root of a negative number does not exist. Finally, we use some numerical examples to show that our proposed optimal solution is cheaper to operate than theirs.

  11. Deriving Process Congruences from Reaction Rules

    DEFF Research Database (Denmark)

    Sobocinski, Pawel

    This thesis is concerned with the development of a theory which, given a formalism with a reduction semantics, allows the derivation of a canonical labelled transition system on which bisimilarity as well as other other equiv� alences are congruences; provided that the contexts of the formalism f...

  12. Verbal derivation and valency in Citumbuka

    NARCIS (Netherlands)

    Chavula, J.J.

    2016-01-01

    This book presents a comprehensive description and analysis of verbal derivation in Citumbuka (N21), a Bantu language spoken in northern Malawi and north eastern Zambia, with an estimated population of more than 2,000,000 speakers. The book consists of 10 chapters and is based on a corpus generated

  13. Synthesis and application of epoxy starch derivatives

    NARCIS (Netherlands)

    Huijbrechts, A.M.L.; Haar, ter R.; Schols, H.A.; Franssen, M.C.R.; Boeriu, C.G.; Sudhölter, E.J.R.

    2010-01-01

    Epoxy starch derivatives were synthesized by epoxidation of allylated starch. The reaction was performed with low substituted 1-allyloxy-2-hydroxypropyl-waxy maize starch (AHP-WMS; degree of substitution (DS) of 0.23) using hydrogen peroxide and acetonitrile Via a two step spectrophotometric assay,

  14. Synthesis and characterization of novel sulfonamides derivatives ...

    African Journals Online (AJOL)

    Five novel sulfonamides derivatives HR5-HR8 and HR14 were synthesized by sulfonylation of primary or secondary amine in the presence of base through nucleophilic substitution reaction. Structural elucidation was carried out through FT-IR, UV, 1H NMR, MS and elemental analysis. Prepared compounds were evaluated ...

  15. Waste-wood-derived fillers for plastics

    Science.gov (United States)

    Brent English; Craig M. Clemons; Nicole Stark; James P. Schneider

    1996-01-01

    Filled thermoplastic composites are stiffer, stronger, and more dimensionally stable than their unfilled counterparts. Such thermoplastics are usually provided to the end-user as a precompounded, pelletized feedstock. Typical reinforcing fillers are inorganic materials like talc or fiberglass, but materials derived from waste wood, such as wood flour and recycled paper...

  16. Enabling quaternion derivatives: the generalized HR calculus

    Science.gov (United States)

    Xu, Dongpo; Jahanchahi, Cyrus; Took, Clive C.; Mandic, Danilo P.

    2015-01-01

    Quaternion derivatives exist only for a very restricted class of analytic (regular) functions; however, in many applications, functions of interest are real-valued and hence not analytic, a typical case being the standard real mean square error objective function. The recent HR calculus is a step forward and provides a way to calculate derivatives and gradients of both analytic and non-analytic functions of quaternion variables; however, the HR calculus can become cumbersome in complex optimization problems due to the lack of rigorous product and chain rules, a consequence of the non-commutativity of quaternion algebra. To address this issue, we introduce the generalized HR (GHR) derivatives which employ quaternion rotations in a general orthogonal system and provide the left- and right-hand versions of the quaternion derivative of general functions. The GHR calculus also solves the long-standing problems of product and chain rules, mean-value theorem and Taylor's theorem in the quaternion field. At the core of the proposed GHR calculus is quaternion rotation, which makes it possible to extend the principle to other functional calculi in non-commutative settings. Examples in statistical learning theory and adaptive signal processing support the analysis. PMID:26361555

  17. Heritability estimates derived from threshold analyses for ...

    African Journals Online (AJOL)

    Heritability estimates derived from threshold analyses for reproduction and stayability traits in a beef cattle herd. ... South African Journal of Animal Science ... The object of this study was to estimate heritabilities and sire breeding values for stayability and reproductive traits in a composite multibreed beef cattle herd using a ...

  18. Deriving relativistic Bohmian quantum potential using variational ...

    Indian Academy of Sciences (India)

    Deriving relativistic Bohmian quantum potential using variational method and conformal transformations ... We obtain this potential by using variational method. Then ... Department of Physics, Ferdowsi University of Mashhad, Azadi Sq., Mashhad, Iran; School of Physics, Institute for Research in Fundamental Science (IPM), ...

  19. Strong commutativity preserving generalized derivations on ...

    African Journals Online (AJOL)

    ... standard polynomial identity on 4 non-commuting variables, then there exist s; c ∈ U such that F(x) = xs, G(x) = cx, for all x ∈ R, and sc = 1C (the unit of C). We also study the semiprime case. Mathematics Subject Classification (2010): 16W25, 16N60. Key words: Prime rings, differential identities, generalized derivations.

  20. Deriving force field parameters for coordination complexes

    DEFF Research Database (Denmark)

    Norrby, Per-Ola; Brandt, Peter

    2001-01-01

    The process of deriving molecular mechanics force fields for coordination complexes is outlined. Force field basics are introduced with an emphasis on special requirements for metal complexes. The review is then focused on how to set up the initial model, define the target, refine the parameters...

  1. Nanomaterials derived from metal-organic frameworks

    Science.gov (United States)

    Dang, Song; Zhu, Qi-Long; Xu, Qiang

    2018-01-01

    The thermal transformation of metal-organic frameworks (MOFs) generates a variety of nanostructured materials, including carbon-based materials, metal oxides, metal chalcogenides, metal phosphides and metal carbides. These derivatives of MOFs have characteristics such as high surface areas, permanent porosities and controllable functionalities that enable their good performance in sensing, gas storage, catalysis and energy-related applications. Although progress has been made to tune the morphologies of MOF-derived structures at the nanometre scale, it remains crucial to further our knowledge of the relationship between morphology and performance. In this Review, we summarize the synthetic strategies and optimized methods that enable control over the size, morphology, composition and structure of the derived nanomaterials. In addition, we compare the performance of materials prepared by the MOF-templated strategy and other synthetic methods. Our aim is to reveal the relationship between the morphology and the physico-chemical properties of MOF-derived nanostructures to optimize their performance for applications such as sensing, catalysis, and energy storage and conversion.

  2. Deriving relativistic Bohmian quantum potential using variational ...

    Indian Academy of Sciences (India)

    ever, this postulate (locality) breaks down and opens new windows for understanding our. Universe. 2.2 Relativistic quantum potential for a spinless particle. Following Bohm, we substitute the polar form of the wave function into the Klein–Gordon equation to derive the quantum mechanical Hamilton–Jacobi equation for a ...

  3. Biological activities of substituted trichostatic acid derivatives

    Indian Academy of Sciences (India)

    Administrator

    Abstract. New substituted trichostatic acid derivatives have been synthesized and evaluated for their biological activities towards the H661 non-small lung cancer cell line. These syntheses were achieved by alkylation of propiophenones to introduce the side chain with a terminal precursor of hydroxamic acid.

  4. Biological activities of substituted trichostatic acid derivatives

    Indian Academy of Sciences (India)

    New substituted trichostatic acid derivatives have been synthesized and evaluated for their biological activities towards the H661 non-small lung cancer cell line. These syntheses were achieved by alkylation of propiophenones to introduce the side chain with a terminal precursor of hydroxamic acid and aminobenzamide ...

  5. Derived Transformation of Children's Pregambling Game Playing

    Science.gov (United States)

    Dymond, Simon; Bateman, Helena; Dixon, Mark R.

    2010-01-01

    Contemporary behavior-analytic perspectives on gambling emphasize the impact of verbal relations, or derived relational responding and the transformation of stimulus functions, on the initiation and maintenance of gambling. Approached in this way, it is possible to undertake experimental analysis of the role of verbal/mediational variables in…

  6. Synthesis and reactions of ferrocene derived hydroxymethyl ...

    Indian Academy of Sciences (India)

    Administrator

    The relevance of ferrocene-based phosphines stems from the fact that a large number of chiral aminoethyl and phosphinoethyl ferrocenes have been found to be highly efficient chiral ligands for homogeneous catalysts in asymmetric transformations 1. Many of these have been derived primarily from [1-(N ...

  7. Endothelial derived hyperpolarization in renal interlobar arteries

    DEFF Research Database (Denmark)

    Brasen, Jens Christian; Sørensen, Charlotte M.

    2015-01-01

    In small arteries, vascular smooth muscle cells (VSMCs) and endothelial cells (ECs) are connect by myoendothelial junctions (MEJ), usually extending from the EC. Ca2+ activated K+ channels (IKCa and SKCa) located in the MEJ are suggested to play a role in NO-independent endothelium derived...

  8. An alternative to the flutter derivatives

    DEFF Research Database (Denmark)

    Andersen, Michael Styrk; Brandt, Anders

    A new simplified framework to study flutter and assess the full scale flutter wind speed is suggested. The flutter instability problem is reduced from a problem involving 8 flutter derivatives to only 4 coefficients. With this method it is possible to estimate the self-excited forces with increased...

  9. Derivation, characterization and retinal differentiation of induced ...

    Indian Academy of Sciences (India)

    2013-01-11

    Jan 11, 2013 ... Yu J, Vodyanik MA, Smuga-Otto K, Antosiewicz-Bourget J, Frane. JL, Tian S, Nie J, Jonsdottir GA, et al. 2007 Induced pluripotent stem cell lines derived from human somatic cells. Science 318. 1917–1920. MS received 09 July 2012; accepted 13 December 2012. Corresponding editor: SATISH KUMAR.

  10. Thiazolidinedione derivatives in type 2 diabetes mellitus.

    NARCIS (Netherlands)

    Tack, C.J.J.; Smits, P.

    2006-01-01

    In Europe, the thiazolidinedione derivatives pioglitazone and rosiglitazone have been approved for the treatment of type 2 diabetes mellitus either as monotherapy for patients with intolerance or contraindications to metformin or in combination therapy. This class of drugs seems particularly suited

  11. Fullerene derivatives with increased dielectric constants

    NARCIS (Netherlands)

    Jahani, Fatemeh; Torabi, Solmaz; Chiechi, Ryan C; Koster, L Jan Anton; Hummelen, Jan C

    2014-01-01

    The invention of new organic materials with high dielectric constants is of extreme importance for the development of organic-based devices such as organic solar cells. We report on a synthetic way to increase the dielectric constant of fullerene derivatives. It is demonstrated that introducing

  12. A sedimentary tetrahydrophenanthrene derivative of tetrahymano

    NARCIS (Netherlands)

    Sinninghe Damsté, J.S.; Koster, J.; Baas, M.; Ossebaar, J.; Dekker, M.; Pool, W.; Geenevasen, J.A.J.

    1999-01-01

    A novel tetrahydrophenanthrene derivative 1 (1,1,7,8-tetramethyl-1,2,3,4-tetrahydrophenanthrene), formed from the triterpenoid tetrahymanol 2a by dehydration, ring A and B degradation and aromatisation during sediment diagenesis, has been isolated from a 180 Ma old marine sedimentary rock and

  13. Synthesis of Trishomocubane Amino Acid Derivatives

    African Journals Online (AJOL)

    NJD

    Fmoc group is base-labile and a ninhydrin test indicated that some deprotection of a dry sample had occurred after three weeks of storage in a refrigerator. As indicated in the introduction, synthesizing trishomocubane amino acid derivatives (such as 8 and 9) suitable for peptide synthesis, is a worthwhile goal. However ...

  14. Interest Rate Derivative Pricing with Stochastic Volatility

    NARCIS (Netherlands)

    Chen, B.

    2012-01-01

    One purpose of exotic derivative pricing models is to enable financial institutions to quantify and manage their financial risk, arising from large books of portfolios. These portfolios consist of many non-standard exotic financial products. Risk is managed by means of the evaluation of sensitivity

  15. Synthesis of Trishomocubane Amino Acid Derivatives

    African Journals Online (AJOL)

    NJD

    The synthesis of four novel trishomocubane amino acid derivatives is described. The hydantoin precursor and bis-Boc protected hydantoin (>95% yield) were previously reported. A mild hydrolysis of the bis-Boc hydantoin with lithium hydroxide at room temperature quantitatively yielded the corresponding novel cage amino ...

  16. Structural features of bionanocomposite derived from novel ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 36; Issue 2. Structural features of bionanocomposite derived from novel designed poly(ester-imide) based on natural amino acids with hydroxyl segments tailored for better dispersion of TiO2 nanofiller. Shadpour Mallakpour Parvin Asadi. Volume 36 Issue 2 April 2013 ...

  17. Enabling quaternion derivatives: the generalized HR calculus.

    Science.gov (United States)

    Xu, Dongpo; Jahanchahi, Cyrus; Took, Clive C; Mandic, Danilo P

    2015-08-01

    Quaternion derivatives exist only for a very restricted class of analytic (regular) functions; however, in many applications, functions of interest are real-valued and hence not analytic, a typical case being the standard real mean square error objective function. The recent HR calculus is a step forward and provides a way to calculate derivatives and gradients of both analytic and non-analytic functions of quaternion variables; however, the HR calculus can become cumbersome in complex optimization problems due to the lack of rigorous product and chain rules, a consequence of the non-commutativity of quaternion algebra. To address this issue, we introduce the generalized HR (GHR) derivatives which employ quaternion rotations in a general orthogonal system and provide the left- and right-hand versions of the quaternion derivative of general functions. The GHR calculus also solves the long-standing problems of product and chain rules, mean-value theorem and Taylor's theorem in the quaternion field. At the core of the proposed GHR calculus is quaternion rotation, which makes it possible to extend the principle to other functional calculi in non-commutative settings. Examples in statistical learning theory and adaptive signal processing support the analysis.

  18. Hydroprocessing Microalgae Derived Hydrothermal Liquefaction Bio ...

    African Journals Online (AJOL)

    Bio-crude, a biomass derived oil similar to petroleum crude in properties, can be produced from microalgae via hydrothermal liquefaction (HTL) and upgraded to ... for hydroprocessing the bio-crude; the products obtainable, their compositions & properties; as well as the inputs required for modelling and simulation of the ...

  19. Curcumin derivatives as HIV-1 protease inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    Sui, Z.; Li, J.; Craik, C.S.; Ortiz de Montellano, P.R. [Univ. of California, San Francisco, CA (United States)

    1993-12-31

    Curcumin, a non-toxic natural compound from Curcuma longa, has been found to be an HIV-1 protease inhibitor. Some of its derivatives were synthesized and their inhibitory activity against the HIV-1 protease was tested. Curcumin analogues containing boron enhanced the inhibitory activity. At least of the the synthesized compounds irreversibly inhibits the HIV-1 protease.

  20. Derivation of Stochastic Equations for Computational Uncertainties ...

    African Journals Online (AJOL)

    ADOWIE PERE

    ABSTRACT: This paper presents a simple mathematical algorithm or procedure for computing the uncertainties at the various percent of data input, using the stochastic approach of simulating the input variables to compute the output variables. A simple algorithm was used to derive stochastic equations for some selected ...