刘文龙 赵靖 张喜利 常铮 刘志军 葛金文

〔摘要〕 目的 采用网络药理学及分子对接技术探讨新伤湿敷液治疗软组织损伤的成分、靶点、通路三者之间的相互作用机制。方法 通过文献查找及TCMSP数据库获取新伤湿敷液活性成分，利用TCMSP及SWISS数据库获取对应靶标并与Gene Cards、OMIM数据库所获疾病靶标交集以得到核心靶点，基于STRING平台构建靶点相互作用网络并通过Cytoscape软件可视化复方-药物-成分-靶点-通路网络，Metascape数据库对核心靶点进行GO及KEGG可视化分析，最后将所得结果导入Sybyl软件进行分子对接。结果 分析得到新伤湿敷液中活性成分作用于56个核心靶点;且分子对接结果显示新伤湿敷液中emodin、baicalin、baicalein等成分与PIK3CA等靶点亲和力强。结论 新伤湿敷液中的活性成分可能通过作用于PIK3CA等靶点以调节Th17细胞分化、TNF、IL-17等通路以治疗软组织损伤。

〔关键词〕 软组织损伤;网络药理学;新伤湿敷液;分子对接;作用机制

〔中图分类号〕R285       〔文献标志码〕A       〔文章编号〕doi：10.3969/j.issn.1674-070X.2021.04.014

〔Abstract〕 Objective Network pharmacology and molecular docking technology were utilized to explore interaction mechanisms among the components， targets and pathways of Xinshang Shifu Liquid in treatment of soft tissue injury. Methods The active ingredients of Xinshang Shifu Liquid were obtained from literature searches and TCMSP database， and corresponding targets were get from TCMSP and SWISS databases. Disease targets were retrieved via GeneCards and OMIM databases. Core targets were identified by intersecting disease targets with active ingredient action targets. Building a target interaction network based on STRING platform and through Cytoscape software to visualize the prescription-drug-component-target-pathway network. Metascapedatabase performs GO and KEGG visualization analysis on the core targets， and finally the results were imported into Sybyl software for molecular docking. Results It was analyzed that active ingredients in Xinshang Shifu liquides act on 56 core targets， and the molecular docking results showed that emodin， baicalin， baicalein and other compounds in the Xinshang Shifu Liquid have a strong affinity with PIK3CA and other targets. Conclusion The effective compounds in Xinshang Shifu Liquid may interact with PIK3CA and other targets， and regulate Th17 cell differentiation， TNF， IL-17 and other pathways to treat soft tissue injury.

〔Keywords〕 soft tissue injury; network pharmacology; Xinshang Shifu Liquid; molecular docking; mechanism of action

軟组织损伤系临床上一种常见性、多发性病症，常为软组织或骨骼肌肉受到直接或者间接暴力所致，患处多表现出肿胀、瘀斑、疼痛、压痛、出血、骨折、脱臼及功能障碍等症状[1-3]。近年来，各种意外所致的软组织损伤发生率较高且仍呈现上升趋势，软组织损伤性病患约占据骨科、针灸科、推拿科等科室就诊人次的50%～80%，严重影响了人们的生活质量[4]。软组织损伤在中医证候中属“筋伤”范畴，因血溢脉外、瘀血留滞，以致经脉不通、不通则痛，其本质被认为是瘀血阻络，治之以行气化瘀、消肿清热为主[5]。……