Identifying novel inhibitors against drug-resistant mutant CYP-51 Candida albicans: A computational study to combat fungal infections.

ABSTRACT: Candida albicans (C. albicans) is an opportunistic pathogen in immunocompromised individuals and a normal inhabitant of the oral cavity, throat, gastrointestinal tract, and genitourinary system among health populations. Our study focused on identifying new inhibitors capable of binding to the mutant cytochrome P450 family 51 (CYP-51) protein and intended to be effective against resistant C. albicans infections. The pharmacophore ligand-based model was used for the virtual screening of compound libraries. Molecular docking was performed on Maestro, Schrodinger. ADMET analysis was performed to check drug-likeness properties. Density function theory (DFT) calculations, molecular dynamic (MD) simulation, and free binding energy (MMPBSA) were also calculated. For docking, six compounds were sel

SUBMITTER: Jabeen S 

PROVIDER: S-EPMC11878927 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature