Department of Medicinal Chemistry, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Jinan, Shandong 250012, China.
Bioorg Med Chem Lett. 2013 Nov 15;23(22):6134-7. doi: 10.1016/j.bmcl.2013.09.018. Epub 2013 Sep 13.
A series of novel pyrimidone analogues have been designed and synthesized as HIV-1 integrase (IN) inhibitors. This study demonstrated that introducing a substituent in the N1-position of the pyrimidone scaffold does not significantly influence IN inhibitory activity. Molecular docking studies showed these compounds could occupy the IN active site and form pi-pi interactions with viral DNA nucleotides DC16 and DA17 to displace reactive viral DNA 3'OH and block intasome activity.
设计并合成了一系列新型嘧啶酮类似物作为 HIV-1 整合酶（IN）抑制剂。本研究表明，嘧啶酮骨架 N1 位引入取代基不会显著影响 IN 抑制活性。分子对接研究表明，这些化合物可以占据 IN 的活性位点，并与病毒 DNA 核苷酸 DC16 和 DA17 形成 pi-pi 相互作用，取代反应性病毒 DNA 3'OH，并阻断整合酶复合物活性。
