Molecular interactions of the M and E integral membrane proteins of SARS-CoV-2,Faraday Discussions

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Molecular interactions of the M and E integral membrane proteins of SARS-CoV-2
Faraday Discussions ( IF 3.3 ) Pub Date : 2021-06-30 , DOI: 10.1039/d1fd00031d
Viviana Monje-Galvan ₁ , Gregory A Voth ₁

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Specific lipid–protein interactions are key for cellular processes, and even more so for the replication of pathogens. The COVID-19 pandemic has drastically changed our lives and caused the death of nearly four million people worldwide, as of this writing. SARS-CoV-2 is the virus that causes the disease and has been at the center of scientific research over the past year. Most of the research on the virus is focused on key players during its initial attack and entry into the cellular host; namely the S protein, its glycan shield, and its interactions with the ACE2 receptors of human cells. As cases continue to rise around the globe, and new mutants are identified, there is an urgent need to understand the mechanisms of this virus during different stages of its life cycle. Here, we consider two integral membrane proteins of SARS-CoV-2 known to be important for viral assembly and infectivity. We have used microsecond-long all-atom molecular dynamics to examine the lipid–protein and protein–protein interactions of the membrane (M) and envelope (E) structural proteins of SARS-CoV-2 in a complex membrane model. We contrast the two proposed protein complexes for each of these proteins, and quantify their effect on their local lipid environment. This ongoing work also aims to provide molecular-level understanding of the mechanisms of action of this virus to possibly aid in the design of novel treatments.

中文翻译：

SARS-CoV-2 M 和 E 整合膜蛋白的分子相互作用

特定的脂质-蛋白质相互作用是细胞过程的关键，对于病原体的复制更是如此。截至撰写本文时，COVID-19 大流行极大地改变了我们的生活，并导致全球近 400 万人死亡。SARS-CoV-2 是导致这种疾病的病毒，在过去的一年里一直是科学研究的中心。大多数对该病毒的研究都集中在其最初攻击和进入细胞宿主过程中的关键参与者；即 S 蛋白、其聚糖屏蔽及其与人体细胞 ACE2 受体的相互作用。随着全球病例不断增加，并且发现了新的突变体，迫切需要了解该病毒在其生命周期不同阶段的机制。在这里，我们考虑了已知对病毒组装和感染性很重要的 SARS-CoV-2 的两种整合膜蛋白。我们使用微秒长的全原子分子动力学来检查复杂膜模型中 SARS-CoV-2 的膜 (M) 和包膜 (E) 结构蛋白的脂质-蛋白质和蛋白质-蛋白质相互作用。我们对比了每种蛋白质的两种提议的蛋白质复合物，并量化了它们对其局部脂质环境的影响。这项正在进行的工作还旨在提供对该病毒作用机制的分子水平理解，以可能有助于设计新的治疗方法。

更新日期：2021-06-30

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