Open AccessSpectroscopic and Theoretical Explorations on 6-Hydromethyl-4-Methoxy-4- Methoxytetrahydro-Pyran-2, 3, 5-Triol-A Biomolecule
Author(s) -
M. Krishna Priya,
S. Krithika,
D. Angeline Shirmila,
S. Sathya,
G. Usha
Publication year - 2021
Publication title -
asian journal of chemical sciences
Language(s) - English
Resource type - Journals
ISSN - 2456-7795
DOI - 10.9734/ajocs/2021/v9i219067
Subject(s) - hyperpolarizability , homo/lumo , chemistry , natural bond orbital , polarizability , basis set , computational chemistry , molecule , density functional theory , crystallography , organic chemistry
The chemical compound 6-hydromethyl-4-methoxy-4- methoxytetrahydro-pyran-2, 3, 5-triol (C7H14O6), was derived from the ethanol extract of Senna auriculata flower via GC-MS. FT-IR and NMR characterization of the compound support covalent bonding information and degree of degeneracy, respectively. 3D molecular structure was optimized to enhance the accuracy of computations. MEP, NBO, HOMO-LUMO, and Mulliken charge distribution studies provide details like reactive sites, electron density dislocation, and molecular interactions, charge transfer within the molecule and frontier orbital energies, electron density on the individual atom, and these were computed using hybrid B3-LYP quantum level with 6-311++G(d, p) basis set. Thermodynamic properties such as heat capacity, entropy, enthalpy, and their relation with temperature changes for the title molecule were also analyzed using THERMO.PL software. Non-linear optical properties namely polarizability, first-order hyperpolarizability, and electronic dipole moment have also been computed at B3-LYP level with 6-311++G (d, p) basis set. Docking simulation was initiated on the title molecule using Autodock 4.2 software and found to be an excellent inhibitor of ALR2, an enzyme.