Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 21, Issue 15, Pages 4471-4475Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2011.06.008
Keywords
Triazole; Synthesis; Antifungal activity; CYP51; Molecular docking
Categories
Funding
- National Natural Science Foundation of China [30300437, 20772153]
- Eleventh Five Year Military Medicine and Public Health Research Projects [06MB206]
- Shanghai Leading Academic Discipline Project [B906]
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On the basis of the active site of lanosterol 14 alpha-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. (C) 2011 Elsevier Ltd. All rights reserved.
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