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肺和外源表面活性剂在SARS-CoV-2尖端蛋白上吸附

Kolattukudy P Santo¹, Alexander V Neimark¹

¹Department of Chemical and Biochemical Engineering, Rutgers, the State University of New Jersey, Piscataway, NJ 08854, USA.

Journal of colloid and interface science

|July 1, 2023

概括

像胆固醇这样的表面活性剂可以与SARS-CoV-2的Spike蛋白结合,可能阻止它进入细胞. 这一发现有助于通过准病毒进入机制来开发新的COVID-19治疗方法.

科学领域:

生物物理学的生物物理.
计算化学的计算化学
病毒学病毒学

背景情况:

由SARS-CoV-2引起的COVID-19通过含有病毒的空气中的颗粒传播.
病毒通过与ACE2受体结合的Spike蛋白进入细胞.
研究正在探索表面活性剂来抑制这种重要相互作用.

研究的目的:

研究肺表面活性剂在SARS-CoV-2尖端蛋白S1-域上的吸附机制.
了解像胆固醇和二甲基硫酸盐这样的表面活性剂如何与Spike蛋白相互作用.
为了确定阻止病毒进入的潜在治疗点.

主要方法:

使用粗粒度的分子动力学模拟.
这项研究的重点是表面活性剂和Spike蛋白S1-域之间的物理化学相互作用.
分析了吸附模式和结合亲和力.

主要成果:

表面活性剂形成状聚合物,这些聚合物选择性地粘附在尖端蛋白的ACE2结合区域上.
胆固醇呈现出显著更高的吸附性和与尖端蛋白S1-域的更强的相互作用.
优先吸附发生在受体结合域 (RBD) 中的阴离子残留物 (氨酸,氨酸) 上,这对ACE2相互作用至关重要,并且在德尔塔/欧米克朗变异中突出.

结论:

表面活性剂聚合物对SARS-CoV-2尖端蛋白质的关键区域具有强烈的选择性粘附.
这些发现支持特定表面活性剂在预防和治疗COVID-19中的治疗潜力.
这项研究提供了对胆固醇对SARS-CoV-2感染和变种感染性影响的机制的见解.

关键词:

粗粒度模拟是粗粒度的模拟.冠状病毒病毒的病毒.分子动力学分子动力学蛋白质-表面活性剂相互作用表面活性剂吸附吸附的情况表面活性剂疗法是一种表面活性剂治疗.

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