Molecular Docking Studies and Microbial Activities of Mono-, Di- and Tri-Substituted Simple Coumarins

Abstract

In this study, thirteen simple coumarin derivatives were evaluated for antibacterial and antifungal activities. The test results showed that the coumarin derivatives used, especially the 8, 11, 12 and 13 derivatives, were more susceptible to gram positive bacteria. Furthermore, the antifungal activity of compound 11 was observed to be promising. Insertion analyzes were applied to elucidate the interaction mechanisms between coumarin compounds and target proteins (selected from S. aureus and C. albicans). Compound 11 exhibited high binding affinity for CYP51 (-7.32 kcal/mol) and strong protein-ligand molecular interactions. As a result, it is stated that 11 is open to various chemical modifications and has a good initial skeletal molecular structure for antifungal compound designs.