Vibrational spectroscopic investigations and molecular docking studies of biologically active 2-[4-(4-phenylbutanamido)phenyl]-5-ethylsulphonyl-benzoxazole
Alsenoy, K. Jalajaa, Monirah A. Al-Alshaikh, Y. Sheena Mary, C. Yohannan Panicker, Ali A. El-Emam, Ozlem Temiz-Arpaci, C. Van . 2017
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-π and sigma-π
interactions.
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