解码andrographolide的机制来对抗肝细胞癌:一个网络药理学综合分子对接和动态方法
Nandan Dixit1, Harsha Motwani1, Saumya K Patel1
1Department of Botany, Bioinformatics and Climate Change Impacts Management, Gujarat University, Ahmedabad, Gujarat, India.
Journal of biomolecular structure & dynamics
|September 20, 2023
概括
安德罗格拉福利德通过向ALB和CCND1.1等关键蛋白质,显示出治疗肝细胞癌 (HCC) 的潜力. 这项研究揭示了它的抗癌机制,为新的HCC疗法提供了基础.
科学领域:
- 药理学 药理学是指药理学的学科.
- 在瘤学瘤学.
- 计算生物学 计算生物学
背景情况:
- 肝细胞癌 (HCC) 是全球癌症死亡的主要原因.
- 安德罗格拉福利德是 * Andrographis paniculata * 的植物成分,具有潜在的抗癌特性.
- 安德罗格拉福利德对HCC的精确分子机制在很大程度上是未知的.
研究的目的:
- 阐明安德罗格拉福利德对抗HCC.的药理机制.
- 为了确定Andrographolide在HCC治疗中的潜在治疗点.
主要方法:
- 网络药理学方法用于识别安德罗格拉福利德和HCC之间的重叠目标.
- 使用OmicsBox和DAVID进行基因本体学和途径丰富分析.
- 用Cytoscape构建蛋白质与蛋白质相互作用网络.
- 使用CB-Dock2和Desmond进行分子对接和动态模拟.
主要成果:
- 在Andrographolide和HCC之间确定了162个重叠的目标.
- 通过生存和表达分析确定并验证了前10个枢纽节点.
- ALB,CCND1,HIF1A,TNF和VEGFA被确定为具有高结合亲和度和稳定的关键标.
结论:
- 安德罗格拉福利德对HCC具有显著的抗瘤效应.
- 已识别的分子标为开发基于andrographolide的HCC治疗提供了基础.
- 这项研究为Andrographolide对HCC的治疗潜力提供了新的见解.
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