New azoles with antifungal activity: Design, synthesis, and molecular docking
New azoles with antifungal activity: Design, synthesis, and molecular docking
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具有抗真菌活性的新型唑类：设计、合成和分子对接
DOI：
10.1016/j.bmcl.2010.12.006
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发表时间：
2011-01-15
影响因子：
2.7
通讯作者：
Sun, Qingyan
中科院分区：
文献类型：
--
作者：
Chai, Xiaoyun;Zhang, Jun;Sun, Qingyan
为了寻找具有优良活性的目标化合物，设计、合成了一系列1-(1H-1，2，4-三唑-1-基)-2-(2，4-二氟苯基)-3-[(4-取代苯基)-哌嗪-1-基]丙烷-2-醇，并对其进行了抗真菌活性评价。对8种人体致病真菌的初步体外抗真菌实验结果表明，所有目标化合物都具有良好的广谱抗真菌活性。此外，基于计算对接结果，提出了5a与CACYP51活性中心结合的分子模型。(C)2010爱思唯尔有限公司。保留所有权利。
In order to search for many target compounds with excellent activities, a series of 1-(1H-1,2,4-triazol-1-yl)- 2-(2,4-difluoro-phenyl)-3-[(4-substituted phenyl)-piperazin-1-yl]-propan-2-ols were designed, synthesized, and evaluated as antifungal agents. Results of preliminary antifungal tests against eight human pathogenic fungi in vitro showed that all the title compounds exhibited excellent activities with broad spectrum. Moreover, a molecular model for the binding between 5a and the active site of CACYP51 was provided based on the computational docking results. (C) 2010 Elsevier Ltd. All rights reserved.