中药穿心莲和冬凌草的计算药理学分析-computational pharmacology analysis of andrographis paniculata and rabdosia rubescens.docxVIP

Abst Abstract 万方数据 万方数据 Abstract As we all know, cancer, a serious threat to human health, has become mankinds largest killer in the new century. Therefore, the prevention and treatment of cancer has become a serious problem to be solved globally. Chinese medicinal herbs Andrographis and Rubescens have a significant effect on the treatment of cancer and we hope to find the molecules with anticancer activities through pharmacological study by calculating the two medicinal herbs, which provides guidance for the development of anticancer drugs. First, according to the literature, we gain 147 kinds of compounds from Andrographis as well as 168 kinds of compounds from Rubescens. Then we use Cerius2 to calculate the chemical descriptors of the compositions of the two herbs and find a vast majority of small molecules conform to Linpiski Five Principles, which means these small molecules are with good pharmacokinetic properties. We also find that chemical space distribution of some molecules overlaps that of some anti-cancer drugs, indicating that some of these small molecules may be active ingredients to treat cancer . Second, virtual screening. Do LigandFit docking(the chemical composition of the two herbs and 43 binding sites in 31 cancer-related protein targets) in Cerius2 and then use the scores of ligands as references to select small molecules with high scores. Then build drug-traget network through Pajek and calculate Degree and Betweeness values of these small molecules through Centibin. The ones with higher values may have potential to kill cancer. Finally, we screened out 9 compounds with high activities from Andrographis and 10 active compounds with high activities from Rubescens. Most of the 19 compounds are flavonoids, in addition to Andrographolide, Oridonin and Ponicidin. Third, specific docking. Do specific docking with some of the 19 molecules and some protein targets. By analyzing the binding mode, hydrogen bond lengths, energy II and other