title: Synthesis, in vitro evaluation and molecular docking studies of new triazole derivatives as antifungal agents.
abstract: On the basis of the active site of lanosterol 14α-demethylase from Candida albicans (CACYP51), a series of 1-(2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl)-1H-1,2,4-triazol-5(4H)-one derivatives were synthesized as fluconazole analogs. Results of the preliminary antifungal tests against eight human pathogenic fungi in vitro showed that these compounds exhibited activities to some extent, and some displayed excellent antifungal activities against C. albicans than reference drug fluconazole. Flexible molecular docking was used to analyze the structure-activity relationships (SARs) of the target compounds. The designed compounds interact with CACYP51 through hydrophobic, van der Waals and hydrogen-bonding interactions.
authors: Department of Organic Chemistry, School of Pharmacy, Second Military Medical University, Shanghai, PR China.
authors: Yongwei
authors: Y
authors: Jiang
authors: Jun
authors: J
authors: Zhang
authors: Yongbing
authors: Y
authors: Cao
authors: Xiaoyun
authors: X
authors: Chai
authors: Yan
authors: Y
authors: Zou
authors: Qiuye
authors: Q
authors: Wu
authors: Dazhi
authors: D
authors: Zhang
authors: Yuanying
authors: Y
authors: Jiang
authors: Qingyan
authors: Q
authors: Sun
mesh_terms: D058888:14-alpha Demethylase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D000935:Antifungal Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D001665:Binding Sites; D020134:Catalytic Domain; D003198:Computer Simulation; D006860:Hydrogen Bonding; D008826:Microbial Sensitivity Tests; D058886:Sterol 14-Demethylase / Q000737:chemistry / Q000378:metabolism; D013329:Structure-Activity Relationship; D014230:Triazoles / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D058888:14-alpha Demethylase Inhibitors; D000935:Antifungal Agents; D014230:Triazoles; D058886:Sterol 14-Demethylase