基于结构的吲哚类过氧化物酶体增殖物激活受体γ（PPARγ）配体（I）的从头设计、合成及生物学评价
Structure-based de novo design, synthesis, and biological evaluation of the indole-based PPARgamma ligands (I).
作者信息
Dong Xiaochun, Zhang Zhenshan, Wen Ren, Shen Jianhua, Shen Xu, Jiang Hualiang
机构信息
Department of Medicinal Chemistry, Fudan University, Shanghai 200032, China.
出版信息
Bioorg Med Chem Lett. 2006 Nov 15;16(22):5913-6. doi: 10.1016/j.bmcl.2006.06.093. Epub 2006 Sep 28.
MCSS and LeapFrog, two de novo drug design programs, were used for the novel indole-based PPARgamma ligands' study. The designed compounds were synthesized and tested for the PPARgamma protein binding activities in vitro. Out of the compounds that were synthesized, two molecules (compounds 14d and 7d) possessed potent PPARgamma protein binding activity close to rosiglitazone in vitro.
MCSS和LeapFrog这两个从头药物设计程序被用于新型吲哚基PPARγ配体的研究。所设计的化合物被合成，并在体外测试其对PPARγ蛋白的结合活性。在所合成的化合物中，有两个分子（化合物14d和7d）在体外具有接近罗格列酮的强效PPARγ蛋白结合活性。
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