In silico Evaluation of Antimicrobial Activity of Some Thiadiazoles Using Molecular Docking Approach

Molecular docking studies have been performed to assess the antimicrobial potential of three 1,3,4-thiadiazole derivatives containing azulene rings. The simulations were conducted on Mycobacterium tuberculosis DNA gyrase, Staphylococcus aureus DNA gyrase, and Escherichia coli DNA adenine methylase. The relationships between the structures of compounds and their potential antimicrobial activity were investigated. Interactions with amino acid residues from the active binding site were elucidated and the results of docking are reported in terms of docking score. Better docking scores are obtained for the investigated compounds than for the natural ligand, (4S)-2-methyl-2,4-pentanediol, in the case of the Mycobacterium tuberculosis. Two of the studied ligands present better binding affinities against Escherichia coli than the co-crystallized ones. Regarding S. aureus gyrase, the thiadiazole derivatives exhibit lower docking scores and fewer interactions than the aminobenzimidazole urea inhibitor. Our study can be useful to screen and design similar hybrid active compounds.