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
