Molecular Docking Study of Imidazole as a Potential Anti-Fungal Agent Targeting CYP51 & SAP2 Enzymes

Lakshmi V V

Abstract: Imidazole derivatives, long valued for their antifungal efficacy, inhibit two critical fungal enzymes-lanosterol 14? demethylase (CYP51), vital for ergosterol biosynthesis, and secreted aspartyl proteinase 2 (SAP2), a driver of fungal virulence and tissue invasion. In this in silico study, docking simulations were conducted using validated protein structures and docking platforms CB Dock (for cavity guided blind docking) and MzDOCK (a flexible GUI based workflow). Results showed that imidazole binds strongly within the active sites of both CYP51 and SAP2, with favorable docking scores, hydrogen bonding, and hydrophobic interactions. These findings highlight imidazole?s promise as a dual target antifungal scaffold and provide a rationale for advancing to in vitro and in vivo studies.

Keywords: Antifungal agent, Imidazole, Lanosterol 14? demethylase, Secreted aspartyl proteinase 2, Docking

How to Cite?: Lakshmi V V, "Molecular Docking Study of Imidazole as a Potential Anti-Fungal Agent Targeting CYP51 & SAP2 Enzymes", Volume 14 Issue 12, December 2025, International Journal of Science and Research (IJSR), Pages: 2099-2104, https://www.ijsr.net/getabstract.php?paperid=SR251225083715, DOI: https://dx.doi.org/10.21275/SR251225083715