网络药理学和分子对接揭示了Butea monosperma干皮提取物在性结肠炎中的多目标机制
Suman Mondal1, Atreyee Ganguly1, Arijit Nandi1
1Pharmacology Division, Dr. B.C. Roy College of Pharmacy and Allied Health Sciences, Durgapur, West Bengal, 713206, India.
Scientific reports
|November 17, 2025
概括
布蒂亚单种子茎皮可以通过调节炎症和细胞死亡途径来治疗性结肠炎 (UC). 这项研究使用了计算方法来预测其分子机制,识别了潜在治疗开发的关键蛋白质标.
科学领域:
- 综合性药理学 综合性药理学
- 计算生物学是一种计算生物学.
- 传统医学是传统的医学.
背景情况:
- 性结肠炎 (UC) 是一种慢性炎症性肠病.
- 阿育吠陀医学使用Butea monosperma干皮治疗炎症状况.
- 在UC中B. monosperma的分子基础仍然是未知的.
研究的目的:
- 为了预测Butea单种精子干皮在性结肠炎中的分子机制.
- 整合网络药理学,分子对接和动力学,用于植物化学目标路径分析.
- 将传统的阿育吠陀知识与UC治疗的计算药理学相结合.
主要方法:
- 标准化B.单种子干皮制剂和LC-MS植物化学识别.
- 检索植物化学物质,疾病和蛋白质-蛋白质相互作用目标的数据库.
- 基因本体学和KEGG通路丰富分析.
- 分子对接和动力学模拟以预测化合物-目标相互作用.
主要成果:
- B. monosperma调节了对UC病变发生至关重要的途径,包括细胞迁移,氧化应激和亡.
- 发现的关键途径包括与癌症相关的途径,IL-17信号传递和Th17细胞分化.
- 预测的相互作用涉及与目标蛋白质的化合物,如MAPK1,AKT1,NF-κB,RELA和MMP9.
结论:
- 布蒂亚单种子茎皮在性结肠炎中表现出潜在的治疗作用.
- 这项研究为其在炎症条件下传统的使用提供了分子框架.
- 建议进行进一步的实验验证,以确认这些计算发现.
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