Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Theoretical Evaluation of Novel Thermolysin Inhibitors from Bacillus Thermoproteolyticus as Possible Antibacterial Agents

Version 1 : Received: 30 November 2020 / Approved: 1 December 2020 / Online: 1 December 2020 (10:48:09 CET)

A peer-reviewed article of this Preprint also exists.

Lamazares, E.; MacLeod-Carey, D.; Miranda, F.P.; Mena-Ulecia, K. Theoretical Evaluation of Novel Thermolysin Inhibitors from Bacillus thermoproteolyticus. Possible Antibacterial Agents. Molecules 2021, 26, 386. Lamazares, E.; MacLeod-Carey, D.; Miranda, F.P.; Mena-Ulecia, K. Theoretical Evaluation of Novel Thermolysin Inhibitors from Bacillus thermoproteolyticus. Possible Antibacterial Agents. Molecules 2021, 26, 386.

Journal reference: Molecules 2021, 26, 386
DOI: 10.3390/molecules26020386

Abstract

The search for new antibacterial agents that could decrease bacterial resistance is a subject that is continuously developing. The Gram-negative and Gram-positive bacteria have a metalloproteins group belonging to the M4 family. That is the main virulence factor of these bacteria. In this work, we have used a computational protocol based on the comprehensive analysis of the results of docking, molecular dynamics simulation, MM-PBSA, ligand efficiency, and ADME-Tox properties of ligand designed in silico in the previous manuscript using the Thermolysin from Bacillus thermoproteolyticus, a metalloprotein of the M4 family as a target. The principal results obtained were the designed ligands were adequately oriented in the thermolysin active center. The Lig783, Lig2177, and Lig3444 compounds were those with better dynamic behavior, however, when analyzing the results extracted from the ADME-Tox properties, only Lig783 was the best antibacterial agent candidate.

Subject Areas

Thermolysin; Antibacterial agents; Docking; Molecular dynamics; MM-PBSA, ADME-Tox.

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