Experimental and theoretical studies of a pyrazole-thiazolidin-2,4-di-one hybrid

The present work describes synthesis, characterization and biological evaluations of a hybrid compound 10 composed of two intriguing scaffolds pyrazole and thiazolidin-2,4-di-one. The title compound was obtained via multi-step reaction and characterized by a number of techniques (viz. IR, UV–Visible...

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Bibliographic Details
Published in:Journal of molecular structure 2017-08, Vol.1141, p.417-427
Main Authors: Mushtaque, Md, Avecilla, Fernando, Haque, Ashanul, Perwez, Ahmad, Khan, Md. Shahzad, Rizvi, M. Moshahid Alam
Format: Article
Language:English
Subjects:
Molecular docking
MTT-assay
Quantum chemical studies
Synthesis
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Summary:The present work describes synthesis, characterization and biological evaluations of a hybrid compound 10 composed of two intriguing scaffolds pyrazole and thiazolidin-2,4-di-one. The title compound was obtained via multi-step reaction and characterized by a number of techniques (viz. IR, UV–Visible, 1H-NMR, 13C-NMR and MS) including X-ray crystallography. The structural and photophysical data of compound 10 were well supported by theoretical calculations performed at density functional (DFT) level. In-vitro anticancer studies on different human cancer cell lines indicated moderate to low activity of the compounds. The molecular target of the compound was predicted through in-silico studies. Finding of the studies are presented herein. [Display omitted] •DNA-binding affinity was found −7.2 kcal/mol.•Compound (10) occupied Z-configuration about exocyclic alkenic bond.•Compounds (4 and 10) both were found non-toxic against cancerous and normal cell lines.•Crystal structure of compound (7) was found in dimeric form.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2017.03.100