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

The novel series of coumarin derivatives have been synthesized, and the chemical structures of the com-pounds have been elucidated by 1 H NMR, 13 C 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. Com-pound 4e was found to be 2-fold and 4-fold more active against C. parapsilopsis (MIC: 0.97 mu g/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 14 alpha-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. (c) 2022 Elsevier B.V. All rights reserved.

Automated summary

A series of novel coumarin derivatives have been synthesized and their chemical structures have been elucidated. These compounds were tested against bacteria and fungi, and some of them exhibited good antimicrobial activity, surpassing the activity of standard drugs. Molecular docking and dynamic simulation were performed on certain compounds, and the chemical reactivity properties of all molecules were examined using density functional theory.