Growth, structural, spectroscopic, DFT calculations, insilico biological analysis of glycine methyl ester hydrochloride (GMEHCl) against human estrogen receptor

Abstract

On Glycine Methyl Ester Hydrochloride (GMEHCl), X-ray crystallographic (Lattice parameter), FT-IR, FT-Raman, DFT, HOMO-LUMO, MEP, ADMET, and molecular docking investigations are studied. The small molecule (GMEHCl) docking analysis with the target protein revealed that this is a good molecule that docks well with a target connected to the Human estrogen receptor macromolecule. The improvement of electrostatic interactions between the protein and the ligand is made possible by molecular electrostatic potential (MEP). DFT-B3LYP calculations using the 6–31++G (d,p) basis set are used to determine the optimized geometry of the GMEHCl molecule, and the computed vibrational frequencies are assessed by comparing them to experimental results. Using a 2D fingerprint plot and Hirshfeld Surfaces, the molecular surface and hydrogen bonding interactions in the GMEHCl crystal structure were discovered and investigated. The parameters of absorption, distribution, metabolism, and excretion (ADME) were measured using the internet server preADMET.