Coumarin structure as a lead scaffold for antibacterial agents - molecular docking

Abstract

Coumarins owe their class name to “Coumarou”, the vernacular name of the tonka bean (Dipteryx odorata Willd, Fabaceae), from which coumarin was isolated in 1820. Many molecules based on the coumarin structure have been synthesized utilizing innovative synthetic techniques. Various synthetic routes have led to interesting derivatives including the furanocoumarins, pyranocoumarins and coumarinsulfamates which have been found to be useful in photochemotherapy, antitumor and anti-HIV therapy, as stimulants for central nervous system, antiinflammatory therapy, as anti-coagulants, etc. One of important pharmacological activity of coumarin molecules is their potential as antibacterial agents since they show inhibitory activity toward isoleucyl-transfer RNA (tRNA) synthetase. In the presented research molecular docking studies of selected coumarin compounds inside isoleucyltransfer RNA (tRNA) synthetase active site were performed. Molecular docking scores of all studied compounds were obtained through score functions. Presented results indicate that from all studied coumarin compounds the strongest interactions with studied enzyme has 7,8-dihydroxy-4-phenyl coumarin followed by 5,7-dihydroxy-4-phenyl coumarin. Presented results are in accordance with in vitro obtained results for their antibacterial activity. Presented findings suggest that 4-phenyl hydroxycoumarins may be considered as good molecular templates for potential antibacterial agents and can be used for further chemical modifications for improving their antibacterial activity.