Optimization of anti-HIV TCM compounds, small molecular database construction and drug-like analysis
XIAO Zeyun1, LI Aixiu1,2, LI Kai1,3, and KANG Jiaxiong1
1.Drug Design Laboratory of the Basic Science Department, Logistics University of PAP, Tianjin 300309, China; 2. Tianjin Key Laboratory for Prevention and Control of Occupational and Environmental Hazard, Tianjin 300309, China; 3. Pharmacy of Shanxi General Hospital of PAP, Taiyuan 030006, China
摘要目的 优选抗HIV中药复方,通过复方小分子数据库的构建和类药性分析,为复方抗HIV活性分子研究奠定数据库基础。方法 查阅文献和国内专利搜集抗HIV中药复方,优选复方确定研究对象,在中药系统药理学数据库和分析平台(traditional chinese medicine systems pharmacology database and analysis platform, TCMSP)分别下载该复方单味中药化学成分,构建复方小分子数据库,并基于“Lipinski规则”进行类药性分析。结果 检索得到48个抗HIV复方,其中单味中药组成明确的复方有11个,优选双黄连粉针剂为研究对象,构建双黄连粉针剂复方小分子数据库,命名为SHLMD,包括481个化合物,包含萜类(121个)、黄酮类(61个)、苯丙素类(31个)和有机酸及其酯类(23个)等11类化合物,以萜类和黄酮类化合物居多。基于“Lipinski规则”筛选得到323个化合物,组成的新数据库命名为Lipinski-SHLMD。结论 双黄连粉针剂是适合优先展开研究的抗HIV中药复方,构建的SHLMD为双黄连粉针剂的分子研究奠定了数据库基础,利用“Lipinski规则”初筛突出了研究重点。
Abstract：Objective To lay a material basis for the study on anti-HIV active molecules of Traditional Chinese Medicine(TCM) compounds by building a small molecule database of the compounds and conducting drug-like analysis. Methods Anti-HIV TCM compounds were collected and selected by referring to the literature and domestic patents, and the targets of research object were set. The chemical ingredients of the single TCM compounds were downloaded from TCMSP. A small molecule database of the compounds was built and drug-like analysis was performed based on the “Lipinski’s rules”. Results A total of 48 anti-HIV compounds were obtained, and compositions of eleven of these compounds were clear. Shuanghuanglian powder injection was chosen as the target of research. The small molecule database of Shuanghuanglian powder injection, which was named SHLMD, included 481 compounds that were of eleven types, including 121 terpenoids, 61 flavonoids, 31 phenylpropanoids and 23 organic acids and their esters. Terpenoids and flavonoids made up the majority. Based on the “Lipinski’s rules”, 323 compounds were screened and the new database was named Lipinski-SHLMD. Conclusions Shuanghuanglian powder injection is suitable for a high priority study among the anti-HIV TCM compounds. SHLMD can serve as a database for molecular study of Shuanghuanglian powder injection. The preliminary screening result based on “Lipinski’s rules” highlights the key areas of research.
肖泽云, 李爱秀, 李凯, 康家雄. 抗HIV中药复方的优选及其小分子数据库的构建和类药性分析[J]. 武警医学, 2019, 30(1): 46-50.
XIAO Zeyun, LI Aixiu, LI Kai, and KANG Jiaxiong. Optimization of anti-HIV TCM compounds, small molecular database construction and drug-like analysis. Med. J. Chin. Peop. Armed Poli. Forc., 2019, 30(1): 46-50.
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2019, Vol. 30 
