The Computational Pharmacology Study On A Traditional Chinese Medicine Tao RenHongHua Decoction For Cardiovascular Disease

The traditional Chinese medicine prescription TaoRenHongHua Decoction was recorded in Su An medical records, which is a prescription for cardiovascular disease,and consists of ten herbs, Peach kernel, Carthamus tinctorious, Angelica sinensis,Rhizoma cyperi, Rhizoma corydalis, Radix paeoniae Rubra, Ligusticum wallichii,Salvia miltiorrhiza, Pericarpium citri reticulatae Viride and Dried rehamnnia Root.Clinical research shows that it has a better therapeutic effect on cardiovascular diseases, but its specific pharmacological research is very little. The pharmacology of traditional Chinese medicine is very important for the modernization of traditional Chinese Medicine. How to identify potential active compounds more effective for targets of interest is an important topic. Uncovering the underlying action mechanisms of traditional Chinese medicines for combating diseases at the molecular level also is a research hotspot.In the paper, we studied the TaoRenHongHua Decoction by the means of computer-aided drug design(CADD). This work mainly includes three parts:First, we got 672 kinds of compounds from Chinese medicine TaoRenHongHua Decoction through the literature, and calculated the chemical descriptors. Then studied it throw the principal component analysis and compared it with 112 drug molecules which are used to cure the cardiovascular disease. We used principal component analysis to map the chemical space of the two kinds of molecules to the two dimensional and three dimensional space, then do chemical space analysis.Second, virtual screening based on molecular docking. First, do molecular docking with the 672 small molecules and 29 target proteins(47 binding sites) to get docking scores.Screening the active molecules with higher scores. Secondly, build the small molecular- protein network map, calculate Degree and Betweeness values of these small molecules. 15 kinds of active components were selected according to the value of Degree,and 11 of these molecules have been reported to have antioxidant,anti-inflammatory and other physiological activities.Third, precise docking. We do further dock between the 9 molecules in the 15 small molecules screened out and part of targets by the software AutoDock. Through the study of the interaction between the molecules and the targets, and the relevant docking data, confirm the correctness of the virtual screening results. Through above research, we explained the mechanisms of TaoRenHongHua Decoction for cardiovascular diseases at the molecular level.