Cheminformatics Identification of Phenolics as Modulators of Penicillin-Binding Protein 2a of Staphylococcus aureus: A Structure-Activity-Relationship-Based Study.

ABSTRACT: The acquisition of penicillin-binding protein (PBP) 2a in resistant strains of Staphylococcus aureus allows for the continuous production of cell walls even after the inactivation of intrinsic PBPs. Thus, the discovery of novel therapeutics with enhanced modulatory activity on PBP2a is crucial, and plant secondary metabolites, such as phenolics, have found relevance in this regard. In this study, using computational techniques, phenolics were screened against the active site of PBP2a, and the ability of the lead phenolics to modulate PBP2a's active and allosteric sites was studied. The top-five phenolics (leads) identified through structure-activity-based screening, pharmacokinetics and synthetic feasibility evaluations were subjected to molecular dynamics simulations. Except for pr

SUBMITTER: Aribisala JO 

PROVIDER: S-EPMC9503099 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature