运用计算模拟技术揭示黄芩素抗HIV的新机制(英文)

Insight into the new mechanism of the anti-HIV effect of baicalein by computational simulation

【目的】运用计算模拟技术,在分子水平揭示黄芩素抗HIV的新机制。【方法】基于药效团和分子对接等数据库搜索方法对抗HIV中药化学成分数据库进行虚拟筛选,得到潜在的抗HIV-1活性化合物;然后,利用分子对接技术得到抑制剂与靶蛋白的最佳结合模式,并从分子水平揭示其作用机制。【结果】虚拟筛选证实黄芩素是HIV-1逆转录酶和整合酶的抑制剂,分子对接显示其作用于HIV-1逆转录酶的核糖核酸酶H区域和整合酶的疏水区域。【结论】黄芩素是一个具有二价金属离子作用机制的、针对HIV-1核糖核酸酶H和整合酶的双重抑制剂。

[Objective] In order to insight into the new mechanism of the anti-HIV effect of baicalein by computational simulation at molecular level. [ Methods ] Based on pharmacophore and molecular docking, some potential anti-HIV-1 active compounds would be found in the anti-HIVTCMCD. With molecular docking technique, the binding modes between inhibitors and theirs target enzymes would be built, and their mechanisms would be revealed at molecular level. [ Result] It is proved that baicalein can inhibit HIV-1 through binding to RNase H region of HHIV-1 RT and the hydrophobic region of HIV-1IN. [Conclusion]Baicalein is a dual inhibitor against both HIV-1 RNase H and IN.