Exploring the Potential Mechanism of Action of Sini San in Treating Crohn's Disease Using Network Pharmacology,Quantitative Structure Activity Relationship and Molecular Docking Techniques
Objective:To explore the potential mechanism of Sini san in the treatment of Crohn's disease(CD)using network pharmacology,quantitative structure activity relationship and molecular docking techniques.Methods:The active ingredients and related targets of Sini san for treating CD were selected using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP).The obtained data were analyzed using Cytoscape 3.8.0 software,resulting in the construction of drug-active ingredient-target network diagrams and protein-protein interaction(PPI)network diagrams.Pharmacophore models were developed based on the active ingredients of the drugs,and molecular docking techniques was employed to validate these models.Results:A total of 136 main active ingredients of Sini san were identified,along with 234 human gene targets associated with CD.The key ingredients of Sini san in the treatment of CD include kaempferol,quercetin,naringenin and luteolin,while the main targets are MAPK1,AKT1,TNF and Bcl-2.The pharmacophore model shows that the optimal pharmacophore consists of one hydrogen bond acceptor,two hydrogen bond donors and two aromatic rings.Molecular docking results demonstrated that the selected active ingredients and target proteins exhibited favorable docking interactions.Conclusion:This study preliminarily elucidates the material basis and structure-activity relationship of Sini san in the treatment of CD,expounded the potential mechanisms of action,and provides a theoretical foundation for the clinical treatment and the development of new drugs.
万方数据
维普
