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Computer-Aided Discovery of a β-Lactam-Independent Deep-Pocket PBP2a Binding Scaffold for Combating MRSA via Pharmacophore-Guided Scaffold Hopping and Bioisosteric Replacement

2026-03-27

Abstract excerpt

Methicillin-resistant Staphylococcus aureus (MRSA) remains a major driver of antimicrobial resistance due to expression of penicillin-binding protein 2a (PBP2a), a transpeptidase whose conformational regulation limits the efficacy of most β-lactam antibiotics. Structural studies have shown that PBP2a activity is modulated through a distal regulatory pocket that controls catalytic-site accessibility, yet exploitati...

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Literature Corpus work
1ffc3160-c85e-5373-99c0-5f98a83735e8
DOI
10.20944/preprints202603.2227.v1
Open publication

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Computer-Aided Discovery of a β-Lactam-Independent Deep-Pocket PBP2a Binding Scaffold for Combating MRSA via Pharmacophore-Guided Scaffold Hopping and Bioisosteric ReplacementDOI 10.20944/preprints202603.2227.v1
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