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JOURNAL OF MOLECULAR STRUCTURE, vol.1148, pp.119-133, 2017 (SCI-Expanded)
The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of 2-[4-(4-phenylbutanamido)phenyl]-5-ethylsulphonyl-benzoxazole have been investigated experimentally and theoretically using Gaussian09 software. The wavenumbers were assigned by potential energy distribution and the frontier molecular orbital analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The MEP analysis shows that the negative electrostatic potential regions are mainly localized over the oxygen's of the carbonyl and sulfonyl groups and nitrogen atom of the benzoxazole ring and are possible sites for electrophilic attack and the positive regions are localized over the NH group as possible sites for nucleophilic attack. From the molecular docking study, the ligand binds at the active sites of the protein by weak non-covalent interactions most prominent of which are H-bonding, cation-pi and sigma-pi interactions. (C) 2017 Elsevier B.V. All rights reserved.