Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine derivative compounds

In this study, the density functional theory (DFT) technique was used to investigate the structurally related three compounds of N-BgEE, N-Bg, and GEE. The optimized structures and topological parameters in vapor and liquid (polar & non-polar) phases were obtained with AIM, ELF, LOL, and RDG plots. The highest delocalization regions with chemical environments were found at O2 = C9-O1, O2 = C12-O1, and O2 = C7-O1 for N-BgEE, N-Bg, and GEE respectively, using this topological analysis. A relaxed PES scanning was performed through common functional groups (NH, C = O, & CO) of selected compounds to identify the possible conformers. A detailed harmonic vibrational frequency (IR and Raman) with assignments has been employed to find the structural correlation between the title compounds. Furthermore, in the liquid and gaseous state, the assessment of global reactive descriptors (FMOs) and atomic and local reactive descriptors (MEP & Fukui functions) are carried out, with the results revealing that the active sites of the compounds suitable for further docking research. The NLO properties of those three compounds are calculated and compared to one another. Molecular docking was also done, with results suggesting that the N-BgEE molecule produced the greatest interaction against Alzheimer's disease development protein.