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- W4229076327 endingPage "100876" @default.
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- W4229076327 abstract "A series of Suzuki, Heck and Sonogashira coupled Benzoxazole and Benzothiazole analogues were synthesized and screened for their in vitro antimicrobial activities, aided by molecular modeling and structure activity relationship (SAR) studies. Among the tested 31 molecules, compounds 13 (series 1), 17 (series 2) and 30 (series 3) displayed magnificent MICs (1-2µg/mL) against the antibacterial species used compared to the standard drugs. Similarly, compound 13, 17, 22, 26 and 30 also displayed similar inhibition properties (1-2µg/mL) against fungal strains used. Further, these results were supported by molecular docking studies demonstrating excellent binding affinities of -85.84 Kcal/mol and -113.57 Kcal/mol respectively for compound 13 (series 1) with 3LD6 and 6E2T proteins. Similarly, few other compounds also exhibited excellent docking scores c.a. -99.32 Kcal/mol, -85.26 Kcal/mol for series 2 and -98.65 Kcal/mol, -87.01 Kcal/mol for series 3, providing good insights to understand the structural features responsible for the microbial activity of these molecules." @default.
- W4229076327 created "2022-05-08" @default.
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- W4229076327 date "2022-06-01" @default.
- W4229076327 modified "2023-10-01" @default.
- W4229076327 title "Molecular modeling and In vitro antimicrobial evaluation of some 2-Aryl-Benzoxazoles/Benzothiazole analogues containing alkyl, alkenyl and alkynyl linkages" @default.
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- W4229076327 doi "https://doi.org/10.1016/j.cdc.2022.100876" @default.
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