Prediction Of Active Components In Chinese Medicine For SLE By Semi Flexible Molecular Docking

Objective :To predict and screen the active components and mechanism of Chinese medicine in treating systemic lupus(SLE)erythematosus by semi flexible molecular docking and network pharmacology technology.Establishing network diagram of Chinese medicine-active componentstargets,exploring the efficacy of active ingredients in traditional Chinese medicine and mechanisms of combination of traditional Chinese medicine and SLE targets.In order to better and more precise guide clinical diagnosis and treatment of SLE in traditional Chinese medicine,expanding research and development of new drugs and diagnosis and treatment of traditional Chinese medicine for other diseases.Method :We collected literatures on the treatment of systemic lupus erythematosus with traditional Chinese medicine in the last 20 years from the Statistical Chinese Biomedical Literature Database(CBM).The top 10 high-frequency Chinese medicines were screened by collecting complete prescriptions of the collected literatures and counting the frequency of occurrence of Chinese medicines.Target proteins related to SLE diseases were collected through TTD database and all protein target structures were downloaded from PDB database.Using semi-flexible molecular docking and network pharmacology technology,Discovery Studio(2.5 version,Accerlrys)software was used to construct and dock the chemical molecules contained in the top 10 traditional Chinese medicines and target proteins related to SLE treatment.DS Ligand Fit module was used to dock semi-flexible molecules.Ligand molecules in the target-inhibitor complex were used to search active sites to target proteins and target proteins.The docking fraction of small ligands in the inhibitor complex is the threshold,and the small molecules of Chinese medicine whose score is higher than this threshold are considered to be active.The active molecules of Chinese medicine and SLE target with higher matching score are obtained.Through Cytoscape 2.8.5 software,a network of small molecular chemical composition-target protein system of Chinese medicine is constructed,which makes the mechanism of Chinese medicine in treating SLE present a visual basis.Results :According to statistical analysis,chemical molecule,computer network technology and other methods,the results of Virtual Prediction and screening showed that the top 10 Chinese medicines were Habitat,Radix Paeoniae Rubra,Radix Salviae Miltiorrhizae,Hedyotis diffusa,Licorice,Astragalus membranaceus,Anemarrhenae,Radix Scrophulariae,Atractylodes macrocephala and Poria cocos.213 small chemical molecules were obtained from Reaxys database,and 17 target proteins related to SLE diseases were queried by TTD database IFNA8,IFNG,CD38,TNFSF13 B,IFNAR2,TBK1,JAK1,NLRP3,IFNA,TLR7,TLR9,CD40,MS4A1,TLR8 and CXCR5 were used to predict the docking of 213 Chinese medicine chemical molecules with 17 target proteins of SLE.23 active Chinese medicine molecules with high Degree were screened out,which could act on 6 targets respectively.Among them,the targets with high frequency were DACA,TBK1,CD40,TLR7,TLR8.TNFSF13 B.Conclusion :Through semi-flexible molecular docking and network pharmacology technology,we predicted and screened the mechanism of action of active molecules in traditional Chinese medicine and related targets for SLE treatment.The mechanism of traditional Chinese medicine treatment of SLE may be to inhibit the CD40/CD40 L pathway on T cells and B cells,interfere with the interaction between T cells and B cells,activate TLR7 and TLR9 to regulate the metabolic pathways of TNF-a and IFN-r through the target.To inhibit the formation of autoantibodies and anti-inflammatory effects on these molecules to treat SLE.