Abstract
The study involves computational, experimental, analysis of coumarin (1-Benzopyran-2-one) with density functional theory, B3LYP method using 6-311++G (d, p) as basis set. The results of IR, UV–visible, HNMR and other parameters like, AIM theory (Atoms in molecules) for ellipticity, iso-surface projection analysis, and binding energies does get agreed with the experimental values. Hirshfeld surface analysis as carried out helps in the calculation of crystal intermolecular interactions, and NBO study, Fukui function analysis, molecular electrostatic potential shows the nucleophilic and electrophilic sites of interaction in coumarin. The energy difference in frontier molecular orbitals as calculated viz, HOMO and LUMO shows clearly that coumarin is stable. The electrophilicity index, and molecular docking studies show that coumarin is biologically important and can interact with different proteins with binding energy of 7.405 and 5.718 kcal/mol. The drug-likeness studies have shown that coumarin can act as an antibiotic as the results run parallel with Warfarin, Umbelliferone, Scopoletin, Herniarin (7-methoxycoumarin), Psoralen, Imperatorin, sopimpinellin, Xanthyletin.