基于AutoDock和分子动态的治疗潜力预测,用于原发性Sjögren综合征的黄类药物
Tianjiao Mao1, Bo Chen1, Wei Wei2
1School and Hospital of Stomatology, Guangdong Engineering Research Center of Oral Restoration and Reconstruction, Guangzhou Medical University, Guangzhou, 510140, China.
Heliyon
|July 19, 2024
概括
这项研究选了黄类药物用于治疗原发性Sjögren.
科学领域:
- 分子生物学和药理学 分子生物学和药理学
- 自身免疫性疾病的研究.
- 自然产品药物发现自然产品药物发现
背景情况:
- 主要Sjögren综合征 (pSS) 是一种自身免疫性疾病,导致唾液减少,与雌激素缺乏有关.
- 雌激素受体α (ERα) 是pSS的关键药物标,因为它在AQP5基因表达中的作用.
- 黄类药物显示出对pSS治疗的潜力,但它们与ERα的相互作用需要研究.
研究的目的:
- 选和比较选择的黄类化合物与ERα的结合.
- 评估有希望的黄类药物对pSS的雌激素潜力和治疗疗效.
- 为开发基于黄类药物治疗pSS提供基础.
主要方法:
- 使用AutoDock进行分子对接,以评估与ERα的黄胺结合亲和力.
- 路西法酶记者测定以测量ERE转录活动.
- 分子动力学模拟 (GROMACS) 和同质模型分析结合稳定性和关键残留物.
主要成果:
- 原蛋白,原蛋白和大原蛋白对ERα表现出强大的结合能 (-7.8, -8.09, -8.59 kcal/mol).
- 这些黄类药物通过增强ERE转录来表现出雌激素活性,类似于雌激醇.
- 分子动力学证实了稳定的结合,而apigenin在pSS模型中显示了治疗效果.
结论:
- 原蛋白,原蛋白和大原蛋白具有显著的雌激素潜力,并有效地与ERα结合.
- 这些黄类化合物显示出作为治疗原发性Sjögren综合征的治疗剂的前景.
- 对这些黄类药物的进一步研究可能会导致PSS的新治疗方法.
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