Structure-Based Design, Synthesis, and Antifungal Activity of New Triazole Derivatives

摘要

A series of new antifungel triazole derivatives with phenylacetamide side chain were rational designed and synthesized on the basis of the structural information of lanosterol 14-demethylase (CYP51).In vitro antifungal activity assay indicated that several compounds showed higher activity than fluconezole.Especially,compound 8h showed excellent inhibitory activity against Candida albicans and Cryptococcus neoformans (MIC =0.0156 μg/mL),suggesting that it is a promising lead for the development of novel antifungal agents.The binding mode of compound 8h was investigated by flexible molecular docking.It interacted with CACYP51 through hydrophobic and van der Weals interactions.