Normal Mode Analysis, Electronic Parameters and molecular docking study of 3, 5, 4’-Trihydroxy-6, 7-Dimethoxy-Flavone (Eupalitin) using First Principle
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The quest for novel molecules with therapeutic activity is a happening field and drives a lot of research in the area of chemical synthesis. In this connection, this paper describes the results of detailed spectroscopic investigations along with quantum chemical studies carried out on 3, 5, 4’-Trihydroxy-6, 7-Dimethoxy-Flavone (Eupalitin), a compound which has earlier been shown to possess significant cytotoxicity against colorectal cancer HCT 116 cell line. The density functional method at B3LYP/6–311++G(d, p) level is used to obtain the equilibrium geometries of the title compound. Further, we have performed vibrational analysis of the title compound at its equilibrium geometries and have established complete assignments of the significant vibrational modes. The calculated vibrational frequencies are shown to be in perfect agreement with the experimentally observed FTIR spectra of the molecule under study. The electronic properties of the molecule are discussed with the help of the descriptors like HOMO-LUMO and MEP surface and several electronic parameters are calculated which are closely related to their chemical reactivity and reaction paths. In addition, molecular docking study has also been carried out to get a better insight into such interactions of the molecule that may explain its biological role.
3, 5, 4’-Trihydroxy-6, 7-Dimethoxy-Flavone (Eupalitin), Normal Mode analysis, DFT, NLO, Molecular Docking.