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Methicillin-resistant  Staphylococcus aureus  (MRSA) and multidrug-resistant tuberculosis (MDR-TB) is a leading cause of severe hospital and infection-related morbidity and mortality in the general population. There is a critical need for dynamic, powerful medication candidates to combat MRSA and MDR-TB infections in this specific setting. As a result, the current research focuses on the development of novel sulfathiazole derivative compounds that could be used as anti-MRSA and anti-MDR-TB agents. Virtual screening approaches were used to identify the potential lead sulfathiazole derivatives with the help of BIOVIA Discovery Studio 2017 software. In this  in silico  study, 10 novel sulfathiazole derivatives were virtually screened from 74 designed compounds. These 10 compounds had the best predictive docking scores in MRSA and MDR-TB receptors and were then put through a molecular dynamics simulation to explain protein stability, ligand characteristics and protein–ligand interactions. The Lipinski rule and ADMET prediction results also suggested that 11 compounds (mol-12, mol-22, mol-23, mol-28, mol-30, mol-32, mol-34, mol-35, mol-45 and mol-47) have strong drug similarity features. Our findings imply that the 10 novel sulfathiazole compounds studied could be viable new therapeutic leads for MRSA and MDR-TB.

journal of biomolecular structure and dynamics

Virtually screened novel sulfathiazole derivatives as a potential drug candidate for methicillin-resistant  Staphylococcus aureus  and multidrug-resistant tuberculosis