Efficient synthesis, crystallographic study, antimicrobial activity and in silico studies of novel bioactive α-aminophosphonates based on pyridine moiety

Abstract

This study articulates the synthesis, spectroscopic characterization, antimicrobial evaluation, theoretical calculations, and molecular docking analysis of a novel α-aminophosphonates derived from aminopyridine as potential antibacterial pharmacophore. The structures of all compounds was established using FTIR, 1H, 13C, 31P NMR spectroscopy. A single crystal of the studied compound 3g was selected for X-ray diffraction analysis, it crystallizes in the monoclinic crystal system with P 21/n space group. Theoretical studies based on density functional theory (DFT) at the B3LYP /6-31G (d, p) level of theory was utilized to investigate the stability and electronic properties electronic of the studied α-aminophosphonates. The ADME/toxicity analyzes carried out by Swiss ADME and OSIRIS software show that all synthesized molecules exhibited good pharmacokinetics, bioavailability and had no toxicity profile.