使用网络药理学和分子对接来解读氧化应激和抗发作药物之间的关系
Malhar Desai1,2, Sarangthem Dinamani Singh3,4, Selvaraman Nagamani3,4
1Department of Molecular Biology and Genetic Engineering, School of Bioengineering and Biosciences, Lovely Professional University, Phagwara, Punjab, 144411, India.
Scientific reports
|September 26, 2025
概括
这项研究确定了与中氧化压力相关的关键蛋白质,揭示了卡巴马西平和酸的新治疗点. 向这些蛋白质可能有助于控制,并减少药物的副作用.
科学领域:
- 神经科学是一个神经科学.
- 药理学 药理学是指药理学的学科.
- 计算生物学 计算生物学
背景情况:
- 氧化应激与有关,但治疗的特定分子标仍然不清楚.
- 抗发作药物 (ASM) 如卡巴马泽平和酸被使用,但它们在氧化应激路径中的精确机制尚未完全理解.
- 确定新的治疗标对于改善管理和减轻ASM相关的氧化应激至关重要.
研究的目的:
- 通过网络药理学,确定卡巴马泽和酸在氧化应激和中涉及的潜在蛋白标.
- 探索这些已识别的标的治疗潜力,以管理与氧化应激相关的.
- 为开发附加抗氧化剂疗法提供基础.
主要方法:
- 网络药理学方法将药物标预测 (SuperPred/SwissTargetPrediction) 与疾病基因数据库 (DisGeNET,GeneCards) 整合在一起.
- 使用STRING和Cytoscape来识别枢纽蛋白的蛋白质-蛋白质相互作用网络的构建和分析.
- 分子对接模拟以评估ASM与其预测目标的结合亲和力.
主要成果:
- 已识别的卡巴马西平的枢纽蛋白:EGFR,GSK3B,STAT3. 鉴定了烯酸的枢纽蛋白:PTGS2,mTOR,TLR4.
- 卡巴马泽平对其标具有强烈的结合亲和力 (ΔGbind > -5 kcal/mol).
- 瓦尔酸证明与其目标结合 (ΔGbind > -3 kcal/mol),PTGS2表现出最强的相互作用 (-5.06 kcal/mol).
结论:
- EGFR,GSK3B,STAT3 (对于碳胺) 和PTGS2,mTOR,TLR4 (对于酸) 是氧化应激相关中关键的治疗标.
- 这些已识别的蛋白质代表了补充抗氧化剂疗法的潜在目标,以减轻氧化应激.
- 这些发现通过准特定的分子途径,为管理提供了新的策略.
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