In Vitro Antimicrobial Activity and In Silico Study of Phosphonamide Derivatives: Interaction with Dihydropteroate Synthase

Abstract This work presents a comprehensive evaluation of a series of previously synthesized phosphonamide compounds, focusing on their biological potential and physicochemical properties. The synthesized phosphonamides were subjected to in vitro biological activity testing. To further validate the observed bioactivities, we conducted in silico investigations, including density functional theory (DFT) calculations, ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions, and molecular docking analyses. The in vitro antimicrobial assays demonstrated promising therapeutic potential for the phosphonamide derivatives. The in silico studies provided valuable insights into the physicochemical properties, drug‐likeness, and probable binding interactions of the synthesized compounds with dihydropteroate synthase. DFT calculations, ADMET predictions, and molecular docking analyses collectively suggest the favorable profiles of the phosphonamides, highlighting their potential as viable drug candidates for further development.