Molecular property analysis of the interacting state of L-Threonine and Metformin: An experimental and computational approach

Abstract

The current work is undertaken to elucidate the interaction between L-Threonine and Metformin (a type2 diabetes drug) using the theoretical method as well as the experimental method. The intramolecular/intermolecular hydrogen bonding feature of the interacting state has been discussed. The molecules are optimized using B3LYP/6-31G + (d, p) model under the framework of DFT (Density Functional Theory) and the vibrational techniques such as Raman, and FTIR (Fourier Transform Infra-Red) are used to characterize the individual molecules as well as their physical mixtures. The structural parameters, quantum chemical descriptors of the interacting state are compared to the monomer state of the two molecules, and features of intermolecular hydrogen bonding of the associated states are discussed. The Potential Energy Distributions (PED) analysis of all possible vibrational modes are carried out using VEDA (Vibrational Energy Distribution Analysis) program. The experimental vibrational spectra of the molecules have found satisfactorily agreed with the computed Raman and IR spectra of the molecules.The molecular docking study of (L-Threonine + Metformin)states against 3PEP receptor showsbetter stability than their individual states.