Facile One‐Pot Three Component Synthesis, Characterization, and Molecular Docking Simulations of Novel α‐Aminophosphonate Derivatives Based Pyrazole Moiety as Potential Antimicrobial Agent

Abstract

An efficient method has been developed for the synthesis of novel α‐aminophosphonates (AAP) (3 a–m) through a one‐pot three‐component reaction of 1,3‐disubstituted‐1H‐pyrazol‐5‐amine, aromatic aldehydes, and phosphite using lithium perchlorate as catalyst. All newly synthesized compounds were characterized via different spectroscopic techniques. The synthesized compounds′ mode of action was investigated using molecular docking against the outer membrane protein A (OMPA) and exo‐1,3‐β‐glucanase, with interpreting their pharmacokinetics aspects. The results of the antimicrobial effectiveness of these compounds revealed a broad spectrum of their biocidal activity and this in‐vitro study was in line with the in‐ silico results. Additionally, it has been demonstrated that these compounds exhibited a minimum inhibitory concentration (MIC) with significant activity at low concentrations (7.5–30.0 mg/mL). Further, the radical scavenging (DPPH*) activity of the synthesized compounds fluctuated, with compounds 3 h, 3 a, and 3 f showing the highest antioxidant activity. Overall, the formulated compounds can be employed as antimicrobial and antioxidant agents in medical applications.

Enantioselective synthesis, characterization, molecular docking simulation and ADMET profiling of α-alkylated carbonyl compounds as antimicrobial agents

“…Treating pathogenic infections caused by multi-drug-resistant microorganisms is a significant challenge, particularly for individuals with impaired immune systems. The primary possibilities for achieving this goal are the discovery of novel antimicrobial bioactive chemicals and/or the reconfiguration of currently available antimicrobial medications 1 , 2 .…”