Identification of Microbial-Based Natural Products as Potential CYP51 Inhibitors for Eumycetoma Treatment: Insights from Molecular Docking, MM-GBSA Calculations, ADMET Analysis, and Molecular Dynamics Simulations

Identification of Microbial-Based Natural Products as Potential CYP51 Inhibitors for Eumycetoma Treatment: Insights from Molecular Docking, MM-GBSA Calculations, ADMET Analysis, and Molecular Dynamics Simulations

<b>Background/Objectives:</b> Eumycetoma, caused by <i>Madurella mycetomatis</i>, is a chronic fungal infection with limited treatment options and increasing drug resistance. CYP51, a key enzyme in ergosterol biosynthesis, is a well-established target for azole antifungals. H...

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Bibliographic Details
Main Authors: Tilal Elsaman, Mohamed Khalid Alhaj Awadalla, Malik Suliman Mohamed, Eyman Mohamed Eltayib, Magdi Awadalla Mohamed
Format: Article
Language:English
Published: MDPI AG 2025-04-01
Series:Pharmaceuticals
Subjects:
eumycetoma
in silico drug discovery
CYP51
homology modeling
natural products
Online Access:https://www.mdpi.com/1424-8247/18/4/598
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