Density functional theory approach towards bioactivity analysis of Isovallesiachotamine natural bio molecule

Ashok Kumar Mishra¹ , Satya Prakash Tewari²

Section:Research Paper, Product Type: Isroset-Journal
Vol.7 , Issue.2 , pp.118-131, Apr-2019

CrossRef-DOI:   https://doi.org/10.26438/ijsrpas/v7i2.118131

Online published on Apr 30, 2019

Copyright © Ashok Kumar Mishra , Satya Prakash Tewari . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

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Abstract :
Present investigation focuses on the analysis of the bioactivity contained in plant-derived natural bio molecule namely Iso-vallesiachotamine using density functional theory. In this view its Infra-Red active vibrations, Raman scattering activity, UV-visible absorption, 1H & 13 C NMR chemical shifts, zero-point vibrational energy, enthalpy, molar heat capacity at constant volume, entropy, dipole moment, polarizability, first order hyperpolarizability and chemical reactivity have been evaluated at its optimized geometry using DFT-B3LYP/6-31+G (d, p) level of theory. The Eigen value of HOMO and LUMO having energy gap ≈¬¬ -0.148 eV along with its molecular electrostatic potential (MESP) surface has been evaluated at the same level of theory. The strongest IR vibration, Raman activity, peak in UV-visible absorption band have been calculated to be occurred at 1698 cm-1, 3094 cm-1, 282 nm respectively and (1H, 13 C) NMR chemical shifts calculated at the aforesaid theoretical level; are consistent with their experimental counterparts which exhibit the compatibility of the adapted theoretical approach to study this molecular system. The theoretical dipole moment and zero-point vibrational energy has been calculated to be 5.87 Debye & 247.12 Kcal/Mol respectively. The bioactivity of the title molecule has been screened through molecular docking approach and viewed at MESP surface which has been found to be correlated with the molecular orbital theory in terms of low HOMO-LUMO energy gap. The findings of the present investigation enable us to draw the inference that the title bio molecule is a multifunction natural drug agent against the diabetic mellitus and lung cancer.

Key-Words / Index Term :
DFT; HOMO-LUMO; IR-Raman; UV-VIS; MESP; Bioactivity

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