网络药理学,分子对接和分子动力学模拟,以探索sinomenine对甲状腺功能障碍的影响
Jiabei Chen1,2,3, Renyue Cai1,2, Yunhua Xiao1,2
1College of Bioscience and Biotechnology, Hunan Agricultural University, Changsha, 410128, Hunan, China.
Scientific reports
|November 7, 2025
概括
传统中医药中的化物Sinomenine通过调节炎症和氧化应激,显示出治疗甲状腺功能障碍的潜力. 它的机制涉及多个标和途径,影响细胞增殖和细胞亡.
科学领域:
- 药理学 药理学是指药理学的学科.
- 免疫学 免疫学 免疫学
- 计算生物学 计算生物学
背景情况:
- 甲状腺功能障碍与免疫失衡和自身炎症反应有关.
- 西诺米宁是来自Sinomenium acutum的类化合物,已知具有免疫调节和抗炎性质.
- 甲状腺功能障碍中sinomenine的精确分子机制尚不清楚.
研究的目的:
- 阐明sinomenine在治疗甲状腺功能障碍中的分子机制.
- 确定主要目标和受sinomenine影响的途径.
- 为了提供一个理论基础的sinomenine的治疗潜力.
主要方法:
- 综合网络药理学,分子对接和分子动力学模拟.
- 使用了像GeneCards,PharmMapper,SwissTargetPrediction和OMIM这样的数据库.
- 进行了基因本体学 (GO),基因和基因组的京都百科全书 (KEGG) 分析,以及蛋白质-蛋白质相互作用 (PPI) 网络构建.
主要成果:
- 西诺因的作用包括氧化应激反应,核转录因子活性,细胞增殖和亡.
- 确定的主要点包括TNF,STAT3,NFKB1,IL6,SRC,ESR1和MAPK8,显示出良好的结合亲和力.
- 分子动力学模拟证实了ESR1和MAPK8通过sinomenine的稳定.
结论:
- 西诺因通过对多个标和途径的协同作用来治疗甲状腺功能障碍.
- 该化合物影响与甲状腺功能障碍相关的细胞增殖和亡过程.
- 这些发现支持进一步研究用于治疗甲状腺疾病的sinomenine的分子机制.
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