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    4D-QSAR Study of Some Pyrazole Pyridine Carboxylic Acid Derivatives By Electron Conformational-Genetic Algorithm Method
    (BENTHAM SCIENCE PUBL LTD, 2018) Tuzun, Burak; Yavuz, Sevtap Caglar; Sabanci, Nazmiye; Saripinar, Emin
    Introduction: In the present work, pharmacophore identification and biological activity prediction for 86 pyrazole pyridine carboxylic acid derivatives were made using the electron conformational genetic algorithm approach which was introduced as a 4D-QSAR analysis by us in recent years. In the light of the data obtained from quantum chemical calculations at HF/6-311 G** level, the Electron Conformational Matrices of Congruity (ECMC) were constructed by EMRE software. Comparing the matrices, electron conformational submatrix of activity (ECSA, Pha) was revealed that are common for these compounds within a minimum tolerance. A parameter pool was generated considering the obtained pharmacophore. Methods: To determine the theoretical biological activity of molecules and identify the best subset of variables affecting bioactivities, we used the nonlinear least square regression method and genetic algorithm. Results: The results obtained in this study are in good agreement with the experimental data presented in the literature. The model for training and test sets attained by the optimum 12 parameters gave highly satisfactory results with R-training(2) = 0.889, q(2)=0.839 and SEtraining=0.066, q(ext1)(2) = 0.770, q(ext2)(2) = 0.750, q(ext3)(2)=0.824, ccc(tr) = 0.941, ccc(test) = 0.869 and ccc(all) = 0.927.
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    Antiproliferative activity and molecular docking studies of new 4-oxothiazolidin-5-ylidene acetate derivatives containing guanylhydrazone moiety
    (Elsevier, 2022) Al-Janabi, Ihab Adnan Salman; Yavuz, Sevtap Caglar; Kopru, Semiha; Tapera, Michael; Kekecmuhammed, Huseyin; Akkoc, Senem; Tuzun, Burak
    A new series of 4-oxothiazolidin-5-ylidene acetates ( 1-16 ) containing guanylhydrazone moiety were designed and synthesized by using dimethyl acetylenedicarboxylate (DMAD) as a Michael acceptor. The structure of synthesized compounds was characterized by various spectral techniques including FTIR, H-1 NMR, C-13 NMR and elemental analysis. Synthesized compounds were evaluated for their antiproliferative activity against two human cancer cell lines, A549 (human lung carcinoma cell line) and MDA-MB-231 (human breast adenocarcinoma cell line). Some of these compounds exhibit good antiproliferative activity in both cell lines. For example, compounds 1, 4, 9, 10, 12 and 15 . Particularly, compounds 1, 9 and 10 showed the most potent activity against MDA-MB-231 cells with IC50 10.01, 7.72 and 9.61 mu M respectively which is comparable to that of standard drug cisplatin and ploxal-S. Additionally, compounds that exhibited good activity were further investigated for their cytotoxicity against human healthy cell line (Wl-38). It was deduced from the MTT results that these compounds (1, 4, 9, 10 and 12), which have toxic effects on cancer cells, showed selectivity on healthy cells. Furthermore, molecular docking studies reviewed the interaction between the most active compound 9 to Caspase 9 protein of breast cancer and human lung cancer cells protein. (c) 2022 Elsevier B.V. All rights reserved.