Virtual screening for the identification of potential antifungal agents targeting Candida albicans’ lanosterol 14α-demethylase

Identifier:  TFG:9045

Handle: https://hdl.handle.net/20.500.11797/TFG9045

Authors:  Paris Bayarri, Paula

Abstract:
Candidiasis, mainly caused by Candida albicans, is a serious infection due to its incidence ratios and mortality. Therefore, there is a growing global need to develop novel antifungal agents. The main therapeutic target for Candida albicans is lanosterol 14α-demethylase, an enzyme involved in ergosterol biosynthesis. However, resistance to azole-based drugs has been reported. Here, a virtual screening workflow combining ligand- and receptor-based computational approaches has been designed aiming to identify structurally diverse inhibitors of lanosterol 14α-demethylase. As a result, 20 compounds have been identified as potentially novel inhibitors for this target. These compounds should inhibit fungal growth bypassing resistance mechanisms.