Bioorg Med Chem Lett 2021 Mar 31:128001. Epub 2021 Mar 31.
Department of Infectious Diseases, The First Affiliated Hospital of Anhui Medical University, Hefei, Anhui, 230032, China; Institute of Bacterial Resistance, Anhui Medical University, Hefei, Anhui, 230032, China. Electronic address:
Penicillin-binding protein 2a (PBP2a) is an essential protein involved in the resistance to β-lactam antibiotics acquired by methicillin-resistant Staphylococcus aureus (MRSA) and is a potential antibacterial target. In the current study, we employed a strategy that combined virtual screening with biological evaluation to discover novel inhibitors of PBP2a. In this investigation, a hybrid virtual screening method, consisting of drug-likeness evaluation (Lipinski's Rule of Five and ADMET) and rigid (LibDock) and semi-flexible (CDOCKER) docking-based virtual screenings, was used for retrieving novel PBP2a inhibitors from commercially available chemical databases. Read More