The multi-target capabilities of the compounds in a TCM used to treat sepsis and their in silico pharmacology

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• 作者：Shitang Ma^a ; ^b ; ¹ ; Chengtao Feng^c ; ¹ ; Xiaolin Zhang^b ; Guoliang Dai^a ; Changyin Li^e ; Xiaogui Cheng^a ; Peixun Liu^d ; Wenzheng Ju^e ; ^{juwz333@hotmail.com} ; Hao Yu^b ; ^{yhz_1230@163.com}
• 关键词：Natural products ; Sepsis target ; Computational biology ; Thrombin inhibition
• 刊名：Complementary Therapies in Medicine
• 出版年：2013
• 出版时间：February, 2013
• 年：2013
• 卷：21
• 期：1
• 页码：35-41
• 全文大小：445 K

文摘

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Summary

Objective

This study aims to explain the mechanisms at the molecular level of a traditional Chinese medicine (TCM) for the treatment of sepsis.

Methods

We first identified 16 targets involved in the sepsis disease network; then we constructed a molecular ligand database and investigated the effects between the ligand database and the sepsis targets using computational biology methods. The results of the calculation were validated with in vitro biological testing against bovine thrombin.

Results and conclusion

We found that multiple active compounds contained in the TCM interact with multiple sepsis-related targets. We predicted several promising compounds for sepsis treatment, and the first 10 compounds were characterised. Among those tested, rosmarinic acid displayed the strongest biological activity in the in vitro activity test with a half-maximal inhibitory concentration (IC₅₀) of 85 ¦ÌM. This study demonstrates a novel way of identifying naturally occurring chemical entities as new leads for sepsis treatment.