Spectroscopic and Theoretical Explorations on 6-Hydromethyl-4-Methoxy-4- Methoxytetrahydro-Pyran-2, 3, 5-Triol-A Biomolecule

Abstract

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.