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Design, synthesis, in vitro anticancer and antimicrobial evaluation, SAR analysis, molecular docking and dynamic simulation of new pyrazoles, triazoles and pyridazines based isoxazole by Hyam A. Radwan; Iqrar Ahmad; Ismail M.M. Othman; Mohamed A.M. Gad-Elkareem; Harun Patel; Kaïss Aouadi; Mejdi Snoussi; Adel Kadri is a Chemistry article available to read on EtoBox.

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A new series of pyrazoles, triazoles and pyridazines based isoxazole were synthesized, and well characterized. Their antibacterial, antifungal and cytotoxic activities were successfully evaluated. Result showed that compound 6a followed by 5a and 6b exhibited promising antimicrobial activity against all strains, often higher than the standard drugs, with MIC values ranging respectively from 3.25 to 38.29 μM, 4.86–114.32 and 17.96–145.06 while the rest of the compounds were found to be moderately active. Cytotoxicity investigation against breast adenocarcinoma (MCF-7) and hepatocellular carcinoma (HepG2) cell lines showed that 6a (IC50 = 6.76 μM and 5.77 μM) exhibited excellent activity followed by 5a (IC50 = 8.2 μM and 7.24 μM) and 5b (IC50 = 12.26 μM and 13.7 μM), respectively. Structure activity relationship (SAR) revealed that pyridazinone scaffolds containing amino and cyano groups, as well as aryl have the best activity. Molecular docking studies on the intriguing candidate compounds were performed with microbial and cancer targets, revealing that compounds 5a and 6b were associated with significant docking scores. Furthermore, the dynamic nature, binding interaction, and prot

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Author

Hyam A. Radwan; Iqrar Ahmad; Ismail M.M. Othman; Mohamed A.M. Gad-Elkareem; Harun Patel; Kaïss Aouadi; Mejdi Snoussi; Adel Kadri

Publisher

Elsevier BV

Published

2022

Language

EN

Field

Chemistry (Physical Sciences)