Some Novel [6-(Isoxazol-5-ylmethoxy)-3-methylbenzofuran-2-yl]phenylmethanone Derivatives, Their Antimicrobial Activity, and Molecular Docking Studies on COVID-19

A novel series of benzofuran-isoxazole hybrid heterocyclic unit has been synthesized and their structures characterized by (1)H and (13)C NMR, and mass spectral data. The synthesized products have been evaluated for their in vitro antibacterial and antifungal activity using Gentamycin sulphate and Nystatin as standard drugs, respectively. Four synthesized products have been determined as highly active against all tested bacterial and fungal strains. Structure–antimicrobial activity relationship has been supported by docking studies of the active compounds against glucosamine-6-phosphate synthase and aspartic proteinase. According to the docking studies, all derivatives exhibit good theoretical affinity with Autodock 4.2 software score in the range of –9.37 and –11.63 kcal/mol against the main protease of COVID-19.