Title:Molecular Docking as a Method to Identify Prospective Compounds from
Ocimum sanctum with Anti-candidal Properties
Volume: 20
Issue: 2
Author(s): Nidhi Rani*Randhir Singh
Affiliation:
- Chitkara College of Pharmacy, Chitkara University, Punjab, India
Keywords:
14α-demethylase, anti-candidal, antifungal, Ocimum sanctum, docking, tulsi.
Abstract:
Background: 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.
Methods: Molecular docking was performed using Molergo Virtual docker software and validated
based on the Root Mean Square Deviation (RMSD) value.
Results: 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.
Conclusion: 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.
