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p97 Inhibitors Possessing Antiviral Activity Against SARS-CoV-2 and Low Cytotoxicity

Authors: Rui Ding,Tiffany C. Edwards,Prithwish Goswami,Daniel J. Wilson,Christine D. Dreis,Yihong Ye,Robert J. Geraghty,Liqiang Chen
Publisher: MDPI AG
Publish date: 2025-1-19
ISSN: 1424-8247 DOI: 10.3390/ph18010131
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Have the authors considered accounting for protein flexibility in their molecular docking simulations, particularly within the dynamic ATPase domains of p97? Since the D1 and D2 domains undergo significant conformational changes, rigid docking may not fully capture the inhibitors’ binding interactions. Would molecular dynamics simulations or induced-fit docking provide additional insights into binding stability?

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