Design, synthesis and molecular docking studies of novel triazole as antifungal agent

• DOI: 10.1016/j.ejmech.2011.04.022
• Publication Date: 2011-04-19T16:53:38Z
• Authors: Xiaoyun Chai; Jun Zhang; Yongbing Cao; Yan Zou; Qiuye Wu; Dazhi Zhang; Yuanying Jiang; Qingyan Sun
• Keywords: Docking (animal); Triazole; Molecular model; Structure–activity relationship

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.