The Computational Pharmacology Study On A Traditional Chinese Medicine LongSheYangQuan Decoction For Tumor

Cancer, which is a threat to human health, is one of the very high mortality rateof the disease. Therefore, prevention and treatment of cancer will become an urgentproblem to be solved. However, traditional Chinese medicine can relieve symptomsand reduce the pain of patients according to the disease sources in the treatment ofcancer. The traditional Chinese medicine prescription LongSheYangQuan Decoctionwas screened out by predecessors, which is a prescription for cancer treatment, andconsists of six herbs, Solanum nigrum L, Duchesnea indica Focke, Nightshade,Juncus effusus, Sporalygodii and Glabrous Greenbrier Rhizome etc. The prescriptionis mainly used in the treatment of tumor diseases, especially bladder cancer.In the paper, we studied the Chinese prescription LongSheYangQuan Decoction,by the means of calculational chemistry. This work mainly consists of three parts:First, Through looking up the literature, we had known that Chinese medicineLongSheYangQuan Decoction contained424kinds of compounds, and calculatingthe chemical descriptors in the software Cerius2, in the module of QSAR. then, wefound that they were all conformed to the Lipinski rule of five, showed that thecompounds contained in the LongSheYangQuan Decoction have the pharmacokineticproperties. However, in the principal component analysis, we gained that between the424compounds and142kinds of drug/drug-like compounds in chemical space hadlarge overlap, indicating that the active compounds may contain tumor-treatingprescription in LongSheYangQuan Decoction, which lay a good foundation for thevirtual screening of the next step.Second, virtual screening. First of all, doing the LigandFit docking in the theCerius2(424small molecules and37binding sites in24protein), docking score ofligand as the threshold to select bioactive compounds. Secondly, constructing thesmall molecular protein network map using the software Pajek, carries on the analysisto the molecular activity from the subjective, found that the selected activecompounds played an important role in the whole network. Then, the calculation of Degree and Betweeness value in the software CintiBin, the larger value indicated thatthey are important in the entire network. So we screened out13kinds of activecompounds, and12are flavonoids, however flavonoids have been reported to haveantitumor activity, which showed that13compounds could be active components oftraditional Chinese medicine prescription LongSheYangQuan Decoction.Third, precise docking, doing further dock to select the13small moleculeswhich had the strong activity with part of receptors, we chose the software AutoDock.Through the specific binding mode between ligand and receptor, we found thestructure and key atomic role in ligand molecule. in the LongSheYangQuanDecoction, flavonoids has played an important role in the treatment of cancer.Through the analysis of docking results, we gained the validity of virtual screeningresults, and guiding for the development and design of new drugs.