Design, synthesis, and antimicrobial activity of novel coumarin derivatives: An in-silico and in-vitro study

Abstract

The novel series of coumarin derivatives have been synthesized, and the chemical structures of the compounds have been elucidated by 1H NMR, 13C NMR, and LC/MS-IT-TOF spectral data. All compounds were tested on eight bacteria and three fungal species, and for each, the minimum inhibitory concentration (MIC) was calculated. Some of the compounds exhibited good activity against microbial strains. Compound 4e was found to be 2-fold and 4-fold more active against C. parapsilopsis (MIC: 0.97 µg/mL) than standard drugs voriconazole and fluconazole, respectively. Compounds 4a and 4i also show good activity against E. faecalis and E. coli, respectively. Compounds 4e and 4a were used in molecular docking and dynamic simulation to examine on 14α-demethylase (LDM) and thymidylate synthase (TS). Furthermore, using density functional theory at the B3LYP/6–31 G (d, p) level, the chemical reactivity properties of all molecules were examined.