Guan Hong-Wei, Xu Li-Jun, Dong Hui
Institute of Integrated Traditional Chinese and Western Medicine, Tongji Hospital, Tongji Medical College, Huazhong University of Science and Technology, Wuhan 430030, China.
Zhongguo Zhong Yao Za Zhi. 2017 Dec;42(23):4537-4541. doi: 10.19540/j.cnki.cjcmm.20170928.021.
Traditional Chinese medicine(TCM) modernization has gradually become a worldwide trend. Reverse docking technology has also gradually become a useful tool for TCM modernization. It involves docking a small-molecule drug in the potential binding cavities of a set of clinically relevant macromolecular targets. Detailed analysis of the binding characteristics was used for the ranking of the targets according to the tightness of binding. This process can be used to potentially identify the novel molecular targets for the drug which may be relevant to its mechanism of action or side effect. In order to explore the action mechanism, screen the active ingredients and seek the treating target of TCM, reverse molecular docking technology has been widely used and has achieved remarkable results in recent years. In this review, we summarized the application of reverse molecular docking technology in the target seeking, active ingredients screening and potential mechanism exploration of TCM, which may provide more scientific basis for the clinical research and development of new herbal drugs.
中医药现代化已逐渐成为一种全球趋势。反向对接技术也逐渐成为中医药现代化的一种有用工具。它涉及将小分子药物对接至一组临床相关大分子靶点的潜在结合腔中。通过对结合特征的详细分析，根据结合紧密程度对靶点进行排序。这一过程可用于潜在地识别与药物作用机制或副作用可能相关的新分子靶点。为了探索中医药的作用机制、筛选活性成分并寻找治疗靶点，反向分子对接技术近年来得到了广泛应用并取得了显著成果。在本综述中，我们总结了反向分子对接技术在中医药靶点寻找、活性成分筛选及潜在机制探索方面的应用，这可能为新中药的临床研发提供更科学的依据。
