Application of Molecular Docking in the Studies on Screening and Mechanism of Pharmacodynamic Sub-stances of Traditional Chinese Medicine

VernacularTitle:分子对接在中药药效物质筛选及作用机制研究中的应用进展
Author: Wenjun WANG ^{1
,

2} ; Yi DING ; Fang DOU ; Hang XU ; Yufan JIAN ; Xiaona FENG ; Aidong WEN
Author Information

1. 陕西中医药大学药学院陕西咸阳712046
2. 第四军医大学西京医院药剂科
Keywords: Molecular docking; Pharmacodynamic substance; Screening; Mechanism; Target protein
From: China Pharmacist 2018;21(6):1020-1023
CountryChina
Language:Chinese
Abstract: Molecular docking is one of the main methods for computer-aided drug design (CADD). In recent years, molecular doc-king is widely used and has made some progress in the screening of pharmacodynamic substance, the target of finding drugs for diseases, and the mechanism exploration for traditional Chinese medicine. In this review, the principle and mechanism of molecular docking, and some commonly used software were introduced. And the application of molecular docking technology was summarized in the studies on the screening and pharmacodynamic mechanisms of traditional Chinese medicine. Finally, the existing problems were discussed, and the fu-ture trend in this field was looked ahead. The study can provide more scientific basis for the clinical research and development of new drugs.