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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。
OBJECTIVE: To predict the physiological activities of 11 main chemical constituents of Salvia miltiorrhiza by chemical informatics and system biology techniques. Methods: Based on the chemical structure of the compounds, GeneGo Metadrug software was used to predict the target and molecular mechanism of these chemical constituents. Results: Seven kinds of chemical components were found to have predictive targets. These targets have a wide range of roles and participate in different physiological processes in the body. This is crucial to explore the molecular mechanism of Salvia miltiorrhiza injection. No other four chemical components were found to have predicted targets. Conclusion: The results of this study provide useful clues for follow-up study of Salvia miltiorrhiza injection and promote the mechanism of Salvia miltiorrhiza injection.