Optimization of anti-HIV TCM compounds, small molecular database construction and drug-like analysis

XIAO Zeyun; LI Aixiu; LI Kai; and KANG Jiaxiong

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Medical Journal of the Chinese People Armed Police Forces ›› 2019, Vol. 30 ›› Issue (1) : 46-50.

ORIGINAL ARTICLES

Optimization of anti-HIV TCM compounds, small molecular database construction and drug-like analysis

XIAO Zeyun¹, LI Aixiu^1,2, LI Kai^1,3, and KANG Jiaxiong¹

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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

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XIAO Zeyun, LI Aixiu, LI Kai, and KANG Jiaxiong. Optimization of anti-HIV TCM compounds, small molecular database construction and drug-like analysis[J]. Medical Journal of the Chinese People Armed Police Forces. 2019, 30(1): 46-50

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