基于网络药理学和分子对接方法探讨络石藤治疗类风湿关节炎的作用机制

目的 基于网络药理学和分子对接方法探讨络石藤（Chinese Starjasmine Stem）治疗类风湿关节炎（RA）的可能机制。方法 首先利用数据库检索中药“络石藤”的化学成分，并通过TCMSP平台的DL（类药性指数）和OB（药物口服生物利用度）划定范围，从该药物成分中进一步筛选其中的有效活性成分。再通过Genecards、OMIM数据库获取尽可能全面的RA靶点基因，从而确定药物与疾病可能存在的交集靶点，以此构建络石藤中活性成分与类风湿关节炎靶点的关系网络，筛选治疗疾病的核心靶点。最后，对络石藤治疗RA的潜在作用靶点进行富集分析，同时对核心靶点及其结合性良好的活性成分进行分子对接。结果 最终筛选得到络石藤9个活性成分，其中包括木犀草素、植物甾醇、伊博格碱等；涉及67个RA相关靶点，核心靶点包括RB1、MAPK1、AKT1、JUN、IL6、RELA等；分子对接显示络石藤某些活性成分与RA核心靶点具有较好的结合活性。结论 络石藤可以作用于疾病核心靶点，发挥抗炎、调节免疫功能及调控细胞凋亡等作用。

Based on network pharmacology and molecular docking approach to explore the mechanism of action of Chinese Starjasmine Stem in the treatment of rheumatoid arthritis

Objective To investigate the possible mechanisms of Chinese Starjasmine Stem in the treatment of rheumatoid arthritis (RA) based on network pharmacology and molecular docking methods. Methods Firstly, the chemical composition of Chinese Starjasmine Stem was searched using databases, and the active ingredients were further screened from the drug composition by delineating the range of DL (drug-like index) and OB (oral bioavailability of the drug) on the TCMSP platform. Then, the Genecards and OMIM databases were used to obtain the most comprehensive RA target genes possible, so as to identify the possible intersection targets between the drug and the disease, and to construct a network of the active ingredients in Chinese Starjasmine Stem and rheumatoid arthritis targets, and to screen the core targets for the treatment of the disease. Finally, the potential targets for RA treatment were enriched and analyzed, and molecular docking was performed for the core targets and their well-binding active ingredients.Results The final screening of nine active ingredients of Chinese Starjasmine Stem, including lignan, phytosterol and ibogaine, involved 67 RA-related targets, and the core targets included RB1, MAPK1, AKT1, JUN, IL6, RELA, etc. Molecular docking showed that some active ingredients of Chinese Starjasmine Stem had good binding activity with the core targets of RA.Conclusion The results of enrichment analysis showed that Chinese Starjasmine Stem could act on the core targets of RA, exerting anti-inflammatory, immune modulating and apoptosis regulating effects.