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  • Küçük Resim
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    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, Şeref
    The 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.
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    Synthesis and antitumor activity evaluation of new 2-(4-aminophenyl)benzothiazole derivatives bearing different heterocyclic rings
    (Taylor & Francis, 2015) Yurttaş, Leyla; Tay, Funda; Demirayak, Şeref
    Twenty-five new N-[4-(benzothiazole-2-yl)phenyl]acetamide derivatives bearing different heterocyclic ring systems were synthesized using 2-(4-aminophenyl)benzothiazole structure as a pharmacophoric group. Final compounds were screened for their potential antitumor activity in vitro against approximately 60 human tumor cell lines derived from nine neoplastic diseases at National Cancer Institute, USA. 2-(4-Aminophenyl)benzothiazole structure was prepared by the reaction of 4-aminobenzoic acid and 2-aminothiophenol in polyphosphoric acid using microwave irradiation. After acetylation reaction, amide compounds 2a and 2b were obtained, which were then reacted with 2-mercapto(benz)imidazole/benzothiazole/benzoxazole derivatives in acetone with the presence of potassium carbonate to gain final compounds (3-27). Among all tested compounds, compound 10, namely N-[4-(benzothiazole-2-yl)-3-chlorophenyl]-2-[(benzimidazole-2-yl)thio]acetamide, and compound 16, namely N-[4(benzothiazole-2-yl)phenyl]-2-[(1,5-diphenyl-1H-imidazole-2-yl)thio]acetamide, were found to be of considerable anticancer activity against some cancer cell lines.
  • Küçük Resim
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    Synthesis, antimicrobial and anticancer activities of some naphthylthiazolylamine derivatives
    (Scientific Publishers of India, 2017) Tay, Funda; Erkan, Celal; Yılmaz Sarıözlü, Nalan; Ergene. Emel; Demirayak, Şeref
    New 4-naphthyl-2-aminothiazole derivatives were synthesized. The newly synthesized compounds were screened for their in vitro antimicrobial and anticancer activities. The results indicated that compound 5b namely 2-(4-methylpiperidine-1-yl)-4-(naphthalene-2-yl) thiazole exhibited highest MIC value (62.5 µg/ml) against P. aeruginosa in the tested microorganisms. This compound showed equipotent antifungal effect on C. albicans and C. glabrata as compared with ketoconazole. Compounds 4c, 4d, 5a and 5f showed remarkably antifungal activity against C. albicans. In addition, anticancer activity and cytotoxicity studies were also carried out in Hep-G2 and A549 cell lines to examine the ability of inhibiting the cell growth for 4a-4f and 5a-5f compounds. The cell viability and anticancer activity were determined by MTT assay. 4a-4f compounds has led to an increase in cell proliferation in both cell lines (Hep-G2 and A549 cells), unlike 5a-5f series showed a weak anticancer activity.