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评估石墨烯氧化物与肝素对抗病毒阻塞的相互作用:对初始模拟,分子对接和实验分析的研究

André Flores Dos Santos¹, Mirkos Ortiz Martins², Jerônimo Lameira³

¹Postgraduate Program in Nanoscience: Laboratory of Simulation and Modeling of Nanomaterials-LASIMON, Franciscan University-UFN, Andradas Street, 1614, Santa Maria, RS, 97010-030, Brazil. andre.santos@ufn.edu.br.

Journal of molecular modeling

|July 7, 2023

概括

石墨烯氧化物增强了氨酸与SARS-CoV-2尖端蛋白的结合亲和力,表明抗病毒潜力增加. 这种纳米结构通过计算和实验分析得到证实.

科学领域:

材料科学材料科学材料科学
生物物理学的生物物理.
计算化学的计算化学

背景情况:

肝素表现出抗病毒性质,并被调查阻止SARS-CoV-2的进入.
石墨烯氧化物 (GO) 与肝素结合,以增强结合亲和力.
这项研究旨在探索GO-氨酸纳米结构对抗SARS-CoV-2的潜力.

研究的目的:

通过计算和实验分析氨酸和石墨烯氧化物 (GO) 之间的相互作用,以发现潜在的SARS-CoV-2封锁.
评估GO-氨酸纳米结构与SARS-CoV-2尖端蛋白的结合亲和力.
确认开发的纳米结构的合成和结构性质.

主要方法:

最初的模拟 (SIESTA代码) 和分子对接 (AutoDock Vina) 用于计算分析.
使用马和浸方法合成了GO和GO-heparin纳米结构.
描述包括X射线衍射和表面接触角度测量.

主要成果:

最初的模拟显示了GO和肝素之间的电子和化学相互作用.
分子对接表明,GO增强了肝素对SARS-CoV-2尖端蛋白的亲和力.
实验合成证实了GO上的肝素聚合,形成具有水友表面的纳米结构.

结论:

石墨烯氧化物增强了肝素与SARS-CoV-2尖端蛋白的结合亲和力.
GO-氨酸纳米结构显示了针对SARS-CoV-2的抗病毒活性增加的潜力.
计算和实验结果支持合成纳米结构的有效性.

关键词:

新冠病毒新冠病毒新冠病毒.药物药物药物是一种药物.有效性有效性.感染感染感染一个流行病的流行病.毒理学毒理学毒理学

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