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Journal of Molecular Structure
Volume 1232, 2021, 130036

Synthesis and molecular docking study of new 1,3-oxazole clubbed pyridyl-pyrazolines as anticancer and antimicrobial agents

Kanubhai D.Katariyaa, Dushyanth R.Vennapub, Shailesh R.Shaha

Department of Chemistry, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara-390002, Gujarat, India.


The present investigation is in the quest of some novel biologically potent heterocyclic compounds 1-aryl-3-(2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl)-propenones 6(a-e) and [5-aryl-3-(2-{(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl)}-4,5-dihydro-1H-pyrazol-1-yl)]-(pyridin-4-yl)methanone 7(a-e) incorporated with biologically active heterocyclic entities namely oxazole, pyrazoline and pyridine. The structures of all the compounds were elucidated using various spectroanalytical techniques such as FT-IR, 1H NMR, 13C NMR and mass spectrometry. The synthesized compounds were studied for their anticancer activity at the National Cancer Institute (NCI, USA) against 60 cancer cell line panel. Data of anticancer activity study revealed that the compound 6(d) has the highest potency. Furthermore, all the compounds were studied for their in vitro antibacterial and antifungal activities. As documented, all the prepared compounds performed well against these pathogenic strains. Moreover, data acquired from the molecular docking studies are very inspiring with respect to the potential utilization of these compounds to help overcome microbe resistance to pharmaceutical drugs.

Keywords: 1,3-Oxazole, Pyridyl-Pyrazoline, Chalcone, Anticancer screening, Antimicrobial activity.

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