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Öğe A quantum chemical DFT/HF study on acidity constants of some benzothiazole and thiazole derivatives(Council of Scientific and Industrial Research, 2014) Tay, Funda; Duran, Murat; Demirayak, ŞerefThe acid dissociation (K-a) constants of some 4-and/or 6-substituted-2-aminobenzothiazole compounds have been investigated theoretically. The gas and aqueous phase geometries, thermal and solvation free energies have been calculated with full geometry optimization by using HF (6-31G(d)) and B3LYP (6-31G(d)) methods for 2-aminobenzothiazole, 2-aminothiazole derivatives and their fixed models. From the calculated acidity constants of investigated compounds, it has been detected that the protonation occurs at the the nitrogen atom of the amino group for 2-aminobenzothiazoles and at ring nitrogen atom for 2-aminothiazoles. Acceptable correlations have been observed between theoretically (HF and B3LYP) and experimental pK(a) values of the molecules with regression coefficients (R-2 = 0.98, 0.86) and (R-2 = 0.98, 0.85) for the protonation of benzothiazole and thiazole molecules, respectively. Theoretical calculations also show that basicity of the studied compounds increase in the presence of electron donor substituents.Öğe Determination and evaluation of acidity constants of some imidazole and thiazole linked acetamide compounds(Anadolu University, 2016) Tay, Naime Funda; Duran, Murat; İspir, Cihan; Demirayak, ŞerefIn this work, the effect of substituents on the acidity constants of some acetamide derivatives was investigated. The acidity constants of nine acetamide derivatives were determined at 25 °C using a UV spectrophotometric method. When the molecules possessed different substituents the values of the acidity constants changed from 6.01 to 8.22 for the first protonation and from 3.07 to 4.73 for the second protonation. The first protonation under these circumstances was observed to occur on the nitrogen atom of the 2-mercaptoimidazole ring. The second protonation was observed to occur on the nitrogen atom of the thiazole ring.Öğe Synthesis and initial biological evaluation of substituted 1-phenylamino-2-thio-4,5-dimethyl-1H-imidazole derivatives(2013) Yurttaş, Leyla; Duran, Murat; Demirayak, Şeref; Gençer Karaca, Hülya; Tunalı, YağmurIn this work, some new 2-[(4,5-dimethyl-1-(arylamino)-1H-imidazol-2-yl) thio]-1-(aryl)ethanone derivatives were synthesized and investigated for their antibacterial, antifungal and anticancer activities. Toxicity of the most effective compounds was established by performing Brine-Shrimp lethality assay. Antifungal activity of the compounds was found to be higher than antibacterial and anticancer activities of the compounds.Öğe Synthesis of 2-[4,5-dimethyl-1-(phenylamino)-1H-imidazol-2-ylthio]-N-(thiazole-2-yl)acetamide derivatives and their anticancer activities(Springer Birkhauser, 2013) Duran, Murat; Demirayak, ŞerefIn this work, 2-(4,5-dimethyl-1-(phenylamino)-1H-imidazol-2-ylthio)-N-(thiazol-2-yl) acetamide derivatives were synthesized by reacting 4,5-dimethyl-1-(phenylamino)-1H-imidazole-2(3H)-thione derivatives with some 2-chloro-N-(thiazol-2-yl)acetamide compounds. The structure of synthesized compounds was confirmed by IR, H-1 NMR, and mass spectra. Anticancer activities of the compounds selected by the National Cancer Institute were investigated by testing against a panel of 60 different human tumor cell lines derived from nine neoplastic cancer types. Compounds 7, 13, and 23 exhibited reasonable anticancer activity against the screened cancer types with relatively low GI(50) values. The compounds showed high activity against melanoma-type cell lines.Öğe Synthesis, antimicrobial activity and modeling studies of thiazoles bearing pyridyl and triazolyl scaffolds(Walter de Gruyter GmbH, 2022) Tay, Naime Funda; Berk, Barkın; Duran, Murat; Kayagil, İsmail; Yurttaş, Leyla; Biltekin Kaleli, Sevde Nur; Yamaç, Mustafa; Karaduman, Ayşe Betül; Demirayak, ŞerefIn this study, novel 4-(5-((2/3/4-substituted benzyl)thio)-4-(4-substituted phenyl)-4H-1,2,4-triazol-3-yl)-2-(pyridin-3/4-yl)thiazoles were synthesized following a multi-step synthetic procedure. All the compounds were screened with a panel of gram positive/negative bacteria, yeasts, and molds for antimicrobial activity using the disc diffusion method. Then, the minimum inhibitor concentration (MIC) and the minimum bactericidal concentration (MBC) values of active compounds were determined against Micrococcus luteus, Bacillus cereus, Listeria monocytogenes, and Staphylococcus aureus using the broth microdilution technique. These compounds were also screened for their inhibitory activities against S. aureus DNA gyrase by supercoiling assay. Furthermore, the crystal structure of S. aureus DNA gyrase B ATPase was subjected to a docking experiment to identify the possible interactions between the most active ligand and the active site. Lastly, the in silico technique was performed to analyze and predict the drug-likeness, molecular and ADME properties of the synthesized molecules.Öğe Synthesis, antimicrobial and antioxidant activities of pyridyl substituted thiazolyl triazole derivatives(Universidade de São Paulo, 2022) Tay, Naime Funda; Duran, Murat; Kayagil, İsmail; Yurttaş, Leyla; Göger, Gamze; Göğer, Fatih; Demirci, Fatih; Demirayak, ŞerefIn this present study, 63 different 5-[4-methyl-2-(pyridin-3/4-yl)thiazole-5-yl]-4-substituted-3-substituted benzylthio-4H-1,2,4-triazole derivatives were synthesized, and evaluated for their in vitro antimicrobial activity against various human pathogenic microorganisms and antioxidant activity. The derivatives were synthesized in a multi-step synthesis procedure including triazole and thiazole ring closure reactions, respectively. The synthesized derivatives (A1-24; B1-39) were screened for their antibacterial, antifungal, and antioxidant activities compared to standard agents. The derivatives possessing 3-pyridyl moiety particularly exhibited relatively high antibacterial activity (MIC= < 3.09-500 µg/mL) against Gram-positive bacteria, and compounds possessing 4-pyridyl moiety showed remarkable antioxidant activity.
