基于药物靶点从传统中药库中高通量虚拟筛选HIV-1整合酶抑制剂

发布时间：2017-12-28 10:42

本文关键词：基于药物靶点从传统中药库中高通量虚拟筛选HIV-1整合酶抑制剂　出处：《中国实验方剂学杂志》2016年19期 　论文类型：期刊论文

【摘要】：目的:运用虚拟筛选技术从传统中药数据库(traditional Chinese medicine database platform,TCMSP)中寻找HIV-1整合酶的中药小分子抑制剂。方法:以整合酶与细胞因子LEDGF/P75相互作用位点为靶点,运用分子对接技术进行首轮筛选,然后运用ADME/T预测进行第二轮筛选,最后基于靶点与药物相互作用位点进行第三轮筛选。结果:以原配体(4-[(5-bromo-4-{[2,4-dioxo-3-(2-oxo-2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl}-2-ethoxyphenoxy)-methyl]-benzoic acid,D77)为阳性对照,筛选出2个类药性良好的天然小分子化合物,二者与HIV-1整合酶亲和力及相互作用基团均优于D77(新型的HIV-1整合酶抑制剂),并且确定了它们的中草药来源。结论:成功建立一整套高通量虚拟筛选HIV-1整合酶抑制剂的策略,该研究结果可促进从传统中药库中提取、设计以及实验合成新的抗艾滋病药物。
[Abstract]:Objective: to use virtual screening technology to search for traditional Chinese medicine database platform (TCMSP) in order to search for a small molecule inhibitor of HIV-1 integrase. Methods: Taking the interaction site of integrase and cytokine LEDGF/P75 as the target, we used molecular docking technology to conduct the first round screening, and then used ADME/T prediction to conduct the second round of screening. Finally, based on the third round screening of target drug interaction sites. Results: the primary ligand (4-[(5-bromo-4-{[2,4-dioxo-3- (2-oxo-2-phenylethyl) -1,3-thiazolidin-5-ylidene]methyl}-2-ethoxyphenoxy) -methyl]-benzoic acid, D77) as a positive control, screened 2 drug like natural small molecular compounds with good, two HIV-1 integrase affinity and interaction group were better than D77 (HIV-1 integrase inhibitors model), and determine the they are the source of herbal medicine. Conclusion: we successfully established a set of high-throughput virtual screening strategy for HIV-1 integrase inhibitors, which can promote the extraction, design and synthesis of new anti AIDS drugs from traditional Chinese medicine libraries.
【作者单位】：陕西中医药大学;西北大学生命科学学院;
【分类号】：R914.2
【正文快照】： [网络出版地址]http://www.cnki.net/kcms/detail/11.3495.R.20160804.1048.022.html[网络出版时间]2016-08-04 10:48目前,30多种抗艾滋病药物已被美国食品和药物管理局(FDA)批准用于临床,由此产生了多种药物联合使用的高效抗逆转录病毒治疗(highly activeanti-retroviral the

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