title: Design, synthesis and molecular docking studies of novel triazole as antifungal agent.
abstract: In order to meet the urgent need for novel antifungal agents with improved activity and broader spectrum, a series of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-[(4-substituted trifluoromethyl phenyl)-piperazin-1-yl]-propan-2-ols were designed, synthesized and evaluated as antifungal agents. The MIC(80) values indicate that the compounds 7a-7q, 8a-8d showed higher antifungal activities against Candida albicans than 5a-5i, 6a-6j. Moreover, the molecular model for the binding between compound 5a, 7a and the active site of CACYP51 was provided based on the computational docking results, and the structure-activity relationship was analyzed.
authors.affiliation: Department of Organic Chemistry, School of Pharmacy, Second Military Medical University, Guohe Road 325, Shanghai 200433, People's Republic of China.
authors.forename: Xiaoyun
authors.initials: X
authors.lastname: Chai
authors.forename: Jun
authors.initials: J
authors.lastname: Zhang
authors.forename: Yongbing
authors.initials: Y
authors.lastname: Cao
authors.forename: Yan
authors.initials: Y
authors.lastname: Zou
authors.forename: Qiuye
authors.initials: Q
authors.lastname: Wu
authors.forename: Dazhi
authors.initials: D
authors.lastname: Zhang
authors.forename: Yuanying
authors.initials: Y
authors.lastname: Jiang
authors.forename: Qingyan
authors.initials: Q
authors.lastname: Sun
mesh_terms: D000935:Antifungal Agents / Q000138:chemical synthesis* / Q000494:pharmacology; D001232:Aspergillus fumigatus / Q000187:drug effects / Q000254:growth & development; D002176:Candida albicans / Q000187:drug effects / Q000254:growth & development; D020134:Catalytic Domain; D003455:Cryptococcus neoformans / Q000187:drug effects / Q000254:growth & development; D065607:Cytochrome P-450 Enzyme Inhibitors / Q000138:chemical synthesis* / Q000494:pharmacology; D015195:Drug Design; D015725:Fluconazole / Q000494:pharmacology; D005656:Fungal Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry; D008826:Microbial Sensitivity Tests; D062105:Molecular Docking Simulation; D010879:Piperazines / Q000737:chemistry; D020005:Propanols / Q000737:chemistry; D058886:Sterol 14-Demethylase / Q000737:chemistry*; D013329:Structure-Activity Relationship; D014230:Triazoles / Q000138:chemical synthesis* / Q000494:pharmacology; D065819:Voriconazole / Q000494:pharmacology
chemical_list: D000935:Antifungal Agents; D065607:Cytochrome P-450 Enzyme Inhibitors; D005656:Fungal Proteins; D010879:Piperazines; D020005:Propanols; D014230:Triazoles; D015725:Fluconazole; D058886:Sterol 14-Demethylase; D065819:Voriconazole