Discovery of Novel Inhibitors of <i>Aspergillus fumigatus</i> DHODH via Virtual Screening, MD Simulation, and In Vitro Activity Assay

Discovery of Novel Inhibitors of <i>Aspergillus fumigatus</i> DHODH via Virtual Screening, MD Simulation, and In Vitro Activity Assay

To address the surge in <i>Aspergillus fumigatus</i> infections among immunosuppressed patients and azole resistance, this study focused on developing novel inhibitors targeting dihydroorotate dehydrogenase (AfDHODH), a key enzyme in fungal pyrimidine synthesis. The three-dimensional str...

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Bibliographic Details
Main Authors: Kaige Li, Wei Xia, John Z. H. Zhang
Format: Article
Language:English
Published: MDPI AG 2025-06-01
Series:Molecules
Subjects:
AfDHODH
small molecule inhibitors
virtual screening
computer-aided drug design
binding free energy
Online Access:https://www.mdpi.com/1420-3049/30/12/2607
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https://www.mdpi.com/1420-3049/30/12/2607

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