Zhang Baixia, He Shuaibing, Lv Chenyang, Zhang Yanling, Wang Yun
College of Chinese Medicine, Hebei University, Hebei, Baoding 071002, China.
School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 100102, China.
Evid Based Complement Alternat Med. 2018 Mar 6;2018:6935350. doi: 10.1155/2018/6935350. eCollection 2018.
The identification of bioactive components in traditional Chinese medicine (TCM) is an important part of the TCM material foundation research. Recently, molecular docking technology has been extensively used for the identification of TCM bioactive components. However, target proteins that are used in molecular docking may not be the actual TCM target. For this reason, the bioactive components would likely be omitted or incorrect. To address this problem, this study proposed the GEPSI method that identified the target proteins of TCM based on the similarity of gene expression profiles. The similarity of the gene expression profiles affected by TCM and small molecular drugs was calculated. The pharmacological action of TCM may be similar to that of small molecule drugs that have a high similarity score. Indeed, the target proteins of the small molecule drugs could be considered TCM targets. Thus, we identified the bioactive components of a TCM by molecular docking and verified the reliability of this method by a literature investigation. Using the target proteins that TCM actually affected as targets, the identification of the bioactive components was more accurate. This study provides a fast and effective method for the identification of TCM bioactive components.
中药生物活性成分的鉴定是中药物质基础研究的重要组成部分。近年来，分子对接技术已被广泛用于中药生物活性成分的鉴定。然而，分子对接中使用的靶蛋白可能并非真正的中药靶点。因此，生物活性成分可能会被遗漏或出现错误。为解决这一问题，本研究提出了基于基因表达谱相似性鉴定中药靶蛋白的GEPSI方法。计算了受中药和小分子药物影响的基因表达谱的相似性。中药的药理作用可能与相似性得分高的小分子药物相似。实际上，小分子药物的靶蛋白可被视为中药靶点。因此，我们通过分子对接鉴定了一种中药的生物活性成分，并通过文献调研验证了该方法的可靠性。以中药实际作用的靶蛋白为靶点，生物活性成分的鉴定更为准确。本研究为中药生物活性成分的鉴定提供了一种快速有效的方法。
