Molecular Docking and Interaction Analysis of Statins and Fluconazole against Candida albicans CYP51 and HMG-CoA Reductase: An In-Silico Approach

Abstract

The rise of antifungal resistance in Candida albicans highlights the urgent need for alternative therapeutic strategies. Statins, widely prescribed as cholesterol-lowering agents, have shown potential antifungal activity by interfering with ergosterol biosynthesis. This in silico study investigates the molecular docking interactions of atorvastatin, fluvastatin, lovastatin, and simvastatin with key fungal targets—CYP51 and HMG-CoA reductase—using fluconazole as a reference compound. AutoDock Vina 1.2.2 was employed via the PyRx 0.9.8 platform. Ligand optimization, protein preparation, and visualization were performed using Chem3D Pro 16.0, AutoDock Tools 1.5.6, UCSF Chimera 1.16, Discovery Studio Visualizer 2020, and LigPlot+. Results show that atorvastatin exhibits the strongest binding with both CYP51 and HMG-CoA reductase, surpassing fluconazole in binding affinity. These findings support the potential repurposing of statins as antifungal agents.