丹参注射液计算机系统药理学研究

目的:运用化学信息学和系统生物学技术对丹参注射液11种主要化学成分的生理活性进行预测。方法:从化合物的化学结构出发,采用GeneGo公司Metadrug软件预测这些化学成分的靶标与分子作用机制。结果:7种化学成分被发现有预测靶标,这些靶标作用广泛,参与机体不同的生理过程,这对探究丹参注射液的分子作用机制十分关键。另外4种化学成分没有发现有预测靶标。结论:本研究结果为丹参注射液的后续研究提供有用的线索,可促进丹参注射液的机制研究。

Computational Network Pharmacological Research of Danshen Injection

Objective: To make in silico prediction of the biological effects of 11 main compounds in Danshen injection based on cheminformatics and systemic biological tools. Method: Based on the chemical structure of those compounds, target identification and enrichment analysis was conducted to determine the target proteins and possible mechanisms of those compounds using software package Metadrug (6.3) of GeneGo company. Result: Seven compounds were found have predicted targets. These predicted targets involved in many different activities of human body. Four compounds were not found have predicted targets. The results are crucial to the understanding of mechanism of Danshen injection. Conclusion: The result provided useful information for further research. It is expected it be helpful for understanding the mechanism of Danshen injection.