Discovery of Novel Antimicrobial-Active Compounds and Their Analogues by In Silico Small Chemical Screening Targeting <i>Staphylococcus aureus</i> MurB.

ABSTRACT: Methicillin-resistant Staphylococcus aureus is a serious problem in healthcare due to its lethal severe infections and resistance to most antimicrobial agents. The number of new approved antimicrobial agents is declining, and combined with the spread of drug-resistant bacteria, it is predicted that effective antimicrobial agents against multidrug-resistant bacteria will be exhausted. We conducted in silico and in vitro discovery of novel antimicrobial small molecules targeting the SaMurB enzyme involved in cell wall synthesis in Staphylococcus aureus (S. aureus). We performed hierarchical structure-based drug screenings to identify compounds and their analogues using a library of approximately 1.3 million compound structures. In vitro experiments with Staphylococcus

SUBMITTER: Okubo S 

PROVIDER: S-EPMC11990925 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature