Vibrational analysis, DFT computations of spectroscopic, non-covalent analysis with molecular docking and dynamic simulation of 2-amino-4, 6-dimethyl pyrimidine benzoic acid

Abstract

Vibration assignments were refined through the use of normal coordinate analysis (NCA), one of several spectroscopic computations employed in extensive investigations into the composition of 2-amino-4,6-dimethylpyrimidine benzoic acid (2ADPB). Red-shifting bands revealed N-H-O hydrogen bonding, which is corroborated by optimised geometry results and vibrational analysis. The bond length and angle have been studied through an optimized geometry at B3PW91/6–31 G (d, p) theory. FMO and NBO methods investigate chemical reactions and strength of 2ADPB. Strong intermolecular hydrogen bond interactions O13‧‧‧H27-N25 and O14-H15‧‧‧N16 have been confirmed by structural studies and remains confirmed through BCP on H15-N16, H27-O13 for 2ADPB have sturdy intermolecular hydrogen bonds interactions. MEP categorizes negative and positive sites, visualizing charge accumulation on individual atoms in the molecule. The molecule showed charge transfer, analyzed with descriptors like LOL and ELF. Kirby-Bauer method confirmed findings across bacterial strains. Molecular Docking explored ligand-protein interactions, while pharmacokinetics was studied using drug features.