Chemical Informatics

FT-IR, NBO, MEP, NLO and Molecular Docking Studies of 8-Epi-9-Deoxy Goniopypyrone

FT-IR spectrum of 8-epi-9-deoxygoniopypyrone (IUPAC name: 8-hydroxy-7-phenyl-2,6-dioxa bicyclo[3.3.1]nonan-3-one) was recorded and analyzed. The vibrational wave numbers were computed using HF and DFT method and are assigned with the help of potential energy distribution method. The stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. From the MEP analysis, it is evident that the negative charge covers the C=O group and positive region is over the hydroxyl group. The molecular docking study suggests that the compound might exhibit inhibitory activity against human mutant p53.

Author(s):

Sreelekshmi PB, Harikumar B, Resmi KS, Sheena Mary Y, Yohannan Panicker C, Van Alsenoy C

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