Antimicrobial and Molecular Docking Studies of Novel Synthesized α-Aminophosphonates Based on Pyrozol Moiety as Anticancer Agents via α-Topoisomerase II Inhibition

Abstract

The reaction of (1,3-diphenyl-1H-pyrazole-4-carbaldehyde) with different aromatic amines and triethylphosphite in the presence of magnesium perchlorate as a catalyst resulted in high yields of new α-aminophosphonates containing pyrazole moiety. The structures of the newly prepared α-aminophosphonates were confirmed using IR, elemental analysis, 1H NMR, and 13C NMR spectra. The antibacterial analysis of the prepared compounds showed potential inhibitory effects against the selected bacterial strains with minimal inhibitory concentrations (MIC) ranging from 12.5 to 3.125 mg/mL compared to the start compound. Some compounds have exhibited higher DPPH scavenging activity. Further, the molecular docking studies illustrated that the synthesized compounds have an inhibitory effect against topoisomerase II, which targets many approved drugs. The best modified α-aminophosphonates compound had the highest binding affinity, with a value of −7.57 kcal/mol. Modified α-aminophosphonates can be employed as a feasible starting point for generating new antimicrobial and anticancer agents and incorporating new reducing agents into therapeutic formulations.