The Computational Pharmacology Study On A Traditional Chinese Medicine LongHuBaiShe Decoction For Cancer

Traditional Chinese medicine(TCM)has became a part of the splendid culture of the Chinese nation after the accumulation of clinical medicine for thousands of years.The modernization of TCM plays an important role in the process of the development of traditional Chinese medicine,it promotes the rapid development of TCM and the modern pharmaceutical industry,and produce huge economic benefits and social benefits.In the process of the modernization of TCM,the pharmacodynamic material basis of TCM and action principle are the core issues of TCM modernization.The prescription LongHuBaiShe Decoction was recorded in Anticancer Chinese Medicine Prescription,which was a prescription for the treatment of cancer,and consists of eleven herbs,Solanum nigrum L.,Solanum lyratum Thunb.,Hedyotis diffusa,Scutellaria barbata D.Don,Tuber Dioscoreae,Dark plum,Cassytha filiformis L.,etc.It is a summary of numerous practice by predecessors,and it has a good therapeutic effect on esophageal cancer in the clinical research,however,the pharmacology research is less.Therefore,it is an important subject for pharmacology research of LongHuBaiShe Decoction,and it is also a hotspot in modern pharmaceutical research to explain its anticancer mechanism from the molecular level.In this paper,we studied on the pharmacology of LongHuBaiShe Decoction by the method of computational chemistry,this article mainly includes following three parts:First,after referring to relevant literature,we got 890 kinds of small molecular compounds of LongHuBaiShe Decoction,calculated the chemical descriptorsin and analyzed principal component in Cerius2 software.Then,the calculation and principal component analysis of the chemical descriptors of 182 drug/drug-like molecules were experimented.By analysising Lipinski five rules and the two principal component,we found that the chemical composition in LongHuBaiShe Decoction had thepharmacokinetic properties,and it might contain active ingredients for the treatment of cancer.Second,virtual screening,to identify potential active ingredients.In Cerius2 software,we scored target and small molecules of LongHuBaiShe Decoction,we choosed the ligand and the receptor score as threshold value,and got some small molecules,which had higher scores in small molecules of LongHuBaiShe Decoction docking with the related target than the threshold value.Then,we screened the active small molecules with higher scores,built small molecules-protein network diagram by Pajek software,calculated the Degree and Betweeness values by CintiBin software.According to their values,16 potential active anticancer components were screened out,there were 10 kinds of molecules that had been reported with physiological activities of anti-inflammatory and anti-cancer.Third,precise docking.We selected 16 small molecules to dock with targets by using the AutoDock software.By analyzing the docking results between small molecules and targets,we determined the main active ingredient and molecular mechanism of LongHuBaiShe Decoction,thus reducing the blindness of fundamental research of subsequent efficacy material,and it provided guidance for the research of molecular mechanism and anti-cancer drug development.