Fang Yanyan, Liu Jian, Xin Ling, Wen Jianting, Guo Jinchen, Huang Dan, Li Xu
The First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, Anhui 230038, China.
Key Laboratory of Xin'an Medicine of the Ministry of Education, Anhui University of Chinese Medicine, Hefei, Anhui 230038, China.
Evid Based Complement Alternat Med. 2022 Mar 23;2022:5382607. doi: 10.1155/2022/5382607. eCollection 2022.
This study aimed to ascertain the immuno-inflammatory molecular targets of Xinfeng capsules (XFC) in the treatment of ankylosing spondylitis (AS) based on data mining, network pharmacology, and molecular docking.
The efficacy of XFC in the treatment of AS was assessed by clinical data mining. Network pharmacology was utilized to establish a network of the targets for XFC active ingredients in the treatment of AS. The binding mode and affinity of XFC active ingredients to the key targets for AS were predicted using molecular docking.
XFC significantly diminished immuno-inflammatory indicators of AS. In total, 208 targets of XFC were obtained from the TCMSP database and 629 disease targets of AS were screened from the GeneCards database, which were intersected to yield 57 targets of XFC in the treatment of AS. Protein-protein interaction, gene ontology, and Kyoto genome encyclopedia analyses showed that XFC might activate TNF and NF-B signaling pathways. Quercetin, kaempferol, triptolide, and formononetin had free binding energies < -9 kcal/mol to inflammatory targets (TNF and PTGS2) in the molecular docking analysis of XFC-active ingredients, indicating that TNF and PTGS2 might be the targets of the action of XFC.
Collectively, XFC had a significant therapeutic effect on AS. Specifically, the active ingredients of XFC, including quercetin, kaempferol, triptolide, and formononetin, inhibited the inflammatory response in AS by downregulating TNF and PTGS2 in the TNF and NF-B signaling pathways.
本研究旨在基于数据挖掘、网络药理学和分子对接，确定新风胶囊（XFC）治疗强直性脊柱炎（AS）的免疫炎症分子靶点。
通过临床数据挖掘评估XFC治疗AS的疗效。利用网络药理学建立XFC活性成分治疗AS的靶点网络。使用分子对接预测XFC活性成分与AS关键靶点的结合模式和亲和力。
XFC显著降低了AS的免疫炎症指标。从中药系统药理学数据库（TCMSP）中总共获得了208个XFC靶点，并从基因卡片数据库（GeneCards）中筛选出629个AS疾病靶点，两者相交得到57个XFC治疗AS的靶点。蛋白质-蛋白质相互作用、基因本体论和京都基因与基因组百科全书分析表明，XFC可能激活肿瘤坏死因子（TNF）和核因子κB（NF-κB）信号通路。在XFC活性成分的分子对接分析中，槲皮素、山奈酚、雷公藤内酯醇和芒柄花素与炎症靶点（TNF和前列腺素内过氧化物合酶2（PTGS2））的自由结合能＜-9千卡/摩尔，表明TNF和PTGS2可能是XFC的作用靶点。
总体而言，XFC对AS有显著治疗作用。具体而言，XFC的活性成分，包括槲皮素、山奈酚、雷公藤内酯醇和芒柄花素，通过下调TNF和NF-κB信号通路中的TNF和PTGS2来抑制AS中的炎症反应。
