Synthesis, in vitro evaluation and molecular docking studies of new triazole derivatives as antifungal agents |
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Authors: | Jiang Yongwei Zhang Jun Cao Yongbing Chai Xiaoyun Zou Yan Wu Qiuye Zhang Dazhi Jiang Yuanying Sun Qingyan |
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Affiliation: | a Department of Organic Chemistry, School of Pharmacy, Second Military Medical University, Guohe Road 325, Shanghai 200433, PR China b Drug Research Center, School of Pharmacy, Second Military Medical University, Guohe Road 325, Shanghai 200433, PR China c Overseas Education Faculty of the Second Military Medical University, Xiangyin Road 800, Shanghai 200433, PR China |
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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. |
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Keywords: | Triazole Synthesis Antifungal activity CYP51 Molecular docking |
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