In silico studies of benzimidazole derivatives as sustainable inhibitors against Methicillin-resistant Staphylococcus aureus

Abstract

Abstract Antimicrobial resistance is becoming more rampant in our world today, and different measures are being taken to combat this challenge. Benzimidazoles are classified as heterocyclic compounds with notable pharmacological properties. As a result, benzimidazole has been combined with other compounds that have remarkable actions to create a more potent molecule. Exploring these substances to combat antibacterial resistance would therefore aid in achieving good health and wellbeing and promote sustainable development. Predicting the effectiveness of the compounds before manufacturing and clinical testing has made drug design easy. This study employs in silico methods like molecular docking to investigate alternate antibacterial agents from a library of benzimidazole derivatives. A library of compounds with a benzimidazole template was screened against the three-dimensional (3D) structure of peptidoglycan transpeptidase (PPB2A) of Staphylococcus aureus. Two binding sites were identified in the protein: the main site and the allosteric site. Molecular docking was done on the main and allosteric sites to obtain free binding energy ranging from -7.3 to -5.8 and -4.9 to -4.5 kcal/mol, respectively. The predictive Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) experiments were done on the compounds to ascertain their safety. The results were compared to those of known antibiotics, and the compounds performed effectively. The benzimidazole derivative can be adopted as a prospective antibacterial agent with an alternative pathway for combating resistance issues and enhancing the quality of health and well-being globally.