a 辽宁中医药大学药学院 大连 116600;
b 同济大学生命科学与技术学院 上海 200092;
c 上海海事大学信息工程学院 上海 201306
AT1R-based Virtual Screening Model for Bioactive Components from Traditional Chinese Medicines and Its Mechanism Study
Wu Qionga, Kang Hongb, Wang Huanhuana, Gao Junb,c, Zhu Ruixina,b, Kang Tingguoa
a School of Pharmacy, Liaoning University of Traditional Chinese Medicine, Dalian 116600, China;
b School of Life Sciences and Technology, Tongji University, Shanghai 200092, China;
c School of Information Engineering, Shanghai Maritime University, Shanghai 201306, China
Abstract：The traditional Chinese medicine (TCM) has a significant effect on the treatment of cardiovascular diseases and some has been widely used in clinical therapy, such as Uncaria, Astragalus and Motherwort. The previous research found that Rhy could lower blood pressure; Calycosin in Astragalus could relax vascular smooth muscle, protect cardiovascular and cerebrovascular; and Leonurine could increase telangiectasia, improve abnormity of hemorheology; however, the mechanism of these was not clear. Here, the structure of receptor AT1, which was the main target of cardiovascular diseases, has been modeled based on the crystal structure of bovine rhodopsin; meanwhile, the interaction of receptor AT1 antagonists to receptor AT1 was compared with that of the active compounds in TCMs. The results indicated that Calycosin and Leonurine could bind the residues Try113, Lys199, Gln257, Ser105 by hydrogen bonds, and the mechanism was similar with receptor AT1 antagonists which bound with the residues His183, Lys199, His256, Gln257,Ser105, Ser109, Tyr113, Asn200. In this study, the mechanism of some TCM active compounds was explained on molecular level, which provided a foundation for further screening and rational design of AT1R antagonists from traditional Chinese medicine.
吴琼, 康宏, 王欢欢, 高军, 朱瑞新, 康廷国. AT1 受体的中药活性成分筛选模型及其作用机理研究[J]. 化学学报, 2012, 70(06): 796-802.
Wu Qiong, Kang Hong, Wang Huanhuan, Gao Jun, Zhu Ruixin, Kang Tingguo. AT1R-based Virtual Screening Model for Bioactive Components from Traditional Chinese Medicines and Its Mechanism Study. Acta Chimica Sinica, 2012, 70(06): 796-802.