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

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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.

Key words： HIV Traditional Chinese Medicine compound Shuanghuanglian powder injection database Lipinski’s rules

Received: 10 June 2018

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	Articles by authors
	XIAO Zeyun
	LI Aixiu
	LI Kai
	and KANG Jiaxiong

Cite this article:

XIAO Zeyun,LI Aixiu,LI Kai等. Optimization of anti-HIV TCM compounds, small molecular database construction and drug-like analysis[J]. Med. J. Chin. Peop. Armed Poli. Forc., 2019, 30(1): 46-50.

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http://journal08.magtechjournal.com/Jwk_wjyx/EN/ OR http://journal08.magtechjournal.com/Jwk_wjyx/EN/Y2019/V30/I1/46

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