Molecular Docking as a Method to Identify Prospective Compounds from Ocimum sanctum with Anti-Candidal Properties

Abstract

To search for antifungal bioactive molecules from Ocimum sanctum, we used a molecular docking approach to identify the natural compound responsible for the property with a specific target. Our goal is to identify the potential antifungal compounds based on computational screening from reported chemical constituents of Tulsi as potential inhibitors of 14α- demethylase. Molecular docking was performed using Molergo Virtual docker software and validated based on the Root Mean Square Deviation (RMSD) value. The compounds were docked to the pocket of the enzyme, and the docking results depicted that only oxygenated compounds were important for an antifungal profile with a good docking score and interaction with the enzyme molecule. The results suggest the availability of significant compounds with high potential for antifungal properties from O. sanctum. This suggests isolating these compounds for further lead identification to develop new antifungal compounds with specific targets.