计算机辅助药物设计在中药作用靶点研究中的应用

The study of Traditional Chinese Medicine-target using computer-aided drug design

传统中药在我国有着近三千年的悠久历史,许多方剂至今仍被人们广泛用于临床。但由于中药作用机制及其靶点的不明确,阻碍了实现中药现代化的进程。计算机辅助药物设计(computer-aided drug design,CADD)是随着分子生物学、计算机科学等相应学科发展而研发的一种新的药物研究手段,CADD从理论角度出发,大大减少了药物研发的盲目性。本文就CADD的一些常用技术手段进行了综述,并对各项技术用于中药作用靶点研究的方法、策略以及应用实例进行了介绍。作为一种有效的技术手段,CADD在对中药作用靶点的预测以及推动中药现代化发展方面必将发挥重要作用。

Traditional Chinese Medicine（TCM） has a three-thousand-year history in China, many of which are still widely used in clinical practice today. As the mechanisms and medicine-target of Chinese herbal medicine have not been elucidated yet, thus, the modernization process of TCM appears to be hindered. Computer aided drug design is a new technology used in drug research and development with the developing of some subjects, such as molecular biology and computer science. CADD is based on the theoretic point of view, so the blindness significantly decreased in drug research. In this article, some means of CADD including molecular docking, drug-target network and pharmacophore were summaried. Besides, the methods and the strategies of these technologies using in the Traditional Chinese Medicine-target were also introduced. It is believed that computer-aided drug design used as a effective techniques in the study of Traditional Chinese Medicine-target will no doubt play an important part in promoting modernization of TCM.