Department of Medicinal Chemistry, School of Pharmacy, Second Military Medical University, Shanghai, China.
Bioorg Med Chem Lett. 2010 Dec 1;20(23):7106-9. doi: 10.1016/j.bmcl.2010.09.072. Epub 2010 Sep 17.
A series of new benzopyrone compounds were designed and synthesized and their antifungal activities in vitro were evaluated. The results showed that the benzopyrone derivatives with short terminal alkyl chain exhibited potent antifungal activity, which represent a novel class of promising leads for the development of novel non-azole antifungal agents. Compound 5j is the most potent one with MIC(80) value 1.5 μg/mL against Trichophyton rubrum. Flexible molecular docking was used to analyze the structure-activity relationships (SARs) of the compounds. The designed compounds interact with CA-CYP51 through hydrophobic and van der Waals interactions.
一系列新的苯并吡喃类化合物被设计和合成，并对其体外抗真菌活性进行了评价。结果表明，具有短末端烷基链的苯并吡喃衍生物表现出很强的抗真菌活性，为开发新型非唑类抗真菌药物提供了一类有前途的新先导化合物。化合物 5j 对红色毛癣菌的 MIC（80）值最低，为 1.5 μg/mL。灵活的分子对接用于分析化合物的构效关系（SARs）。设计的化合物通过疏水和范德华相互作用与 CA-CYP51 相互作用。
