Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1141, Issue -, Pages 417-427Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2017.03.100
Keywords
Synthesis; Molecular docking; MTT-assay; Quantum chemical studies
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Funding
- Science and Engineering Research Board (SERB), Govt. of India [SB/OS/-092/2015-16]
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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, H-1-NMR, C-13-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. (C) 2017 Elsevier B.V. All rights reserved.
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