病原体与宿主相互作用的计算分析,用于快速和低风险的制药在新出现的病毒威胁中重新利用,如Mopox
Debarati Paul1,2, Sovan Saha3, Subhadip Basu4
1Department of Computer Science and Engineering, Jadavpur University, Kolkata, India.
Scientific reports
|August 12, 2024
概括
这项研究开发了一种计算方法,用于预测Mpox病毒的蛋白质-蛋白质相互作用,识别潜在的药物点,并将现有的FDA药物用于治疗用途.
科学领域:
- 计算生物学是一种计算生物学.
- 病毒学 病毒学
- 药物发现 药物发现
背景情况:
- 病毒 (MPXV) 感染由于其传染性和缺乏治疗方法,构成重大威胁.
- 识别宿主-病原体相互作用对于开发有效的抗病毒疗法至关重要.
研究的目的:
- 开发一种用于预测MPXV感染期间蛋白质与蛋白质相互作用 (PPI) 的计算方法.
- 确定潜在的药物点,并重新利用现有的食品和药物管理局 (FDA) 批准的药物用于Mpox治疗.
主要方法:
- 利用组合特征,包括图形属性和蛋白质组成,用于深度学习 (DL) 模型来预测PPI.
- 使用对接研究和分子动力学 (MD) 模拟来对MPXV晶体结构验证潜在的药物候选物.
主要成果:
- 在HIPPIE和MPXV-Human PPI数据集上实现了PPI的优异预测性能.
- 准确识别了MPXV的人类蛋白质标和潜在的治疗标.
- 验证了几种FDA批准的药物,包括尼古丁胺腺氨酸二核酸 (NADH) 和福斯塔马提尼布,用于Mpox重新定位.
结论:
- 综合基于特征的PPI预测对于了解病毒感染机制是有效的.
- 这种方法有助于开发用于新兴传染病的药物,如Mopox.
- 这项研究为对抗MPXV.V.的in silico药物重新定位提供了宝贵的资源.
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