Zheng Zhenyu, Wang Yidi, Guo Malong, Guo Jiayi, Cui Jiaxuan, Zhu Wenxiao, Cheng Weidong, Liu Yonghui, Cui Hongxun
Luoyang Orthopedic-Traumatological Hospital of Henan Province (Henan Provincial Orthopedic Hospital), Luoyang, Henan, China.
Zhengzhou Foreign Language Middle School. Zhengzhou, Henan, China.
Comput Biol Med. 2023 Sep;164:107206. doi: 10.1016/j.compbiomed.2023.107206. Epub 2023 Jun 26.
Some Traditional Chinese Medicine (TCM) has shown anti-inflammatory and immunosuppressive effects on Ankylosing Spondylitis (AS) treatment. Wan Bikang (WBK) and Wan Biqing (WBQ) are two traditional empirical formulas for AS. However, the mechanism of their effects on AS is largely unknown. This study deciphered the underlying common molecular mechanisms of these TCM treatments for AS. The ultra-high-performance liquid chromatography-triple/time-of-flight mass spectrometry (UHPLC-Q-TOF-MS/MS) assays were employed to detect herbal ingredients. Target proteins of herbal ingredients were identified by ChEMBL Database. To infer the relationships between ingredients and AS-related proteins, network pharmacology was employed. Protein-protein interaction (PPI) network and core target analyses were carried out with tools Cytoscape and STRING. To find out the molecular basis and target of AS, molecular docking and an in vitro experiment were also conducted. It is found that estradiol may participate in the treatment of AS via the inhibition of inflammatory factors, and Estrogen Receptor 1 (ESR1) appears to be a key target. This research offers insight into the therapeutic mechanism of TCM formulas for AS and furthers our understanding of TCM pharmacology.
一些中药在强直性脊柱炎（AS）治疗中显示出抗炎和免疫抑制作用。万痹康（WBK）和万痹清（WBQ）是治疗AS的两个传统经验方。然而，它们对AS的作用机制尚不清楚。本研究阐明了这些中药治疗AS的潜在共同分子机制。采用超高效液相色谱-三重四极杆/飞行时间质谱（UHPLC-Q-TOF-MS/MS）分析法检测草药成分。通过ChEMBL数据库鉴定草药成分的靶蛋白。为推断成分与AS相关蛋白之间的关系，采用了网络药理学方法。使用Cytoscape和STRING工具进行蛋白质-蛋白质相互作用（PPI）网络和核心靶点分析。为找出AS的分子基础和靶点，还进行了分子对接和体外实验。研究发现，雌二醇可能通过抑制炎症因子参与AS的治疗，雌激素受体1（ESR1）似乎是关键靶点。本研究为中药复方治疗AS的作用机制提供了见解，并加深了我们对中药药理学的理解。
