Computational docking assisted designing of novel phosphate ester carrier for sulphamethoxazole drug as promising anti-bacterial compounds

Abstract

Aiming to obtain new anti-bacterial agents, nine novel compounds(8-16) having the same essential moieties (phosphate ester, Schiff base and sulfonamide) were subjected to virtual molecular docking screening to investigate the interaction between these compounds and amino acids existing in the active site of dihydropteroate synthase. compounds (5-7) were synthesized, and on the basis of that, proposals for subsequent compounds were built. Virtual compounds were built based on previously prepared compounds (1-6). Docking score, root mean square deviation (RMSD), hydrogen bond type, Pi-Pi bond, salt bridg, and Pi-Cation, and their distance, bonding site of the target and ligand are calculated. The docking score of all compounds was more than standard drug (sulfamethoxazole), and according to these results, our designing compounds may thus serve as potential anti-bacterial drugs.