使用网络药理学,分子对接和ADME/药物相似性预测来探索Salvia officinalis的抗糖尿病潜力
Chimaobi J Ononamadu1,2, Veronique Seidel1
1Natural Products Research Laboratory, Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, Glasgow G4 0RE, UK.
Plants (Basel, Switzerland)
|October 26, 2024
概括
萨尔维亚 officinalis 的化合物显示出治疗2型糖尿病 (T2DM) 的潜力. 网络药理学和分子对接确定了关键目标和途径,突出了用于药物发现的罗斯马林酸和咖啡酸.
科学领域:
- 药理学 药理学是指药理学的学科.
- 计算生物学 计算生物学
- 自然产品 化学 化学
背景情况:
- 2型糖尿病 (T2DM) 是一种复杂的代谢障碍,具有重大的全球健康影响.
- 现有的T2DM治疗方法存在局限性,这促使人们寻找新的治疗药物.
- 传统的药用植物,如Salvia officinalis,正在越来越多地研究它们的潜在药理作用.
研究的目的:
- 使用综合计算方法调查Salvia officinalis化合物的潜在抗糖尿病活性.
- 确定关键的分子标和参与T2DM病原发生的生物途径,这些标可以通过S. officinalis成分进行调节.
- 为传统使用Salvia officinalis治疗糖尿病提供科学依据.
主要方法:
- 网络药理学被用来构建化合物标和标途径网络.
- 进行了分子对接模拟,以评估S. officinalis化合物与向蛋白质的结合亲和力.
- 使用ADME/药物相似性预测来评估潜在候选药物的药理学特性.
- 使用了诸如SwissTargetPrediction,Similarity Ensemble Approach,BindingDB,STRING,Cytoscape,DAVID,SHINEGO,MOE和SwissADME之类的数据库.这些数据库的使用方法包括:
主要成果:
- 总共有20个关键目标涉及T2DM病原体被确定,包括CTNNB1,JUN,ESR1,RELA和PPARG.
- 原素,咖啡酸,烯酸,罗斯马林酸,希斯皮杜林和沙尔维阿诺酸B在网络分析中成为重要化合物.
- 基因丰富分析揭示了与胰岛素抵抗,代谢过程和糖尿病并发症相关的途径.
- 罗斯马林酸,咖啡酸和沙尔维亚诺基酸B与PTGS2,DPP4和PPARG等目标具有有前途的相互作用.
结论:
- 萨尔维亚 officinalis 拥有丰富的化合物阵列,具有显著的潜力来调节T2DM中涉及的关键目标和途径.
- 已识别的化合物,特别是迷酸,咖啡酸和沙尔维阿诺酸B,代表了开发新型抗糖尿病药物的有希望的线索.
- 这项研究提供了一个全面的计算框架,以了解S. officinalis的抗糖尿病机制,并指导未来药物发现研究.
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