Theoretical Evaluation of Novel Thermolysin Inhibitors from Bacillus thermoproteolyticus. Possible Antibacterial Agents

The search for new antibacterial agents that could decrease bacterial resistance is a subject in continuous development. Gram-negative and Gram-positive bacteria possess group of metalloproteins belonging to the MEROPS peptidase (M4) family, which main virulence factor these bacteria. In this work, we used previous results computational biochemistry protocol series ligands designed silico using thermolysin as model antihypertensive agents. Here, from Bacillus thermoproteolyticus, metalloprotein M4 was determine most promising candidate an agent. Our docking, molecular dynamics simulation, mechanics Poisson–Boltzmann (MM-PBSA) method, ligand efficiency, ADME-Tox properties (Absorption, Distribution, Metabolism, Excretion, Toxicity) indicate were adequately oriented active site. Lig783, Lig2177, Lig3444 compounds showed best dynamic behavior; however, calculated properties, Lig783 selected unique agent amongst ligands.