A Study on Interactions of the SARS-CoV-2 Spike Proteins with the Human Toll-like Receptor 4 using Molecular Dynamic Simulations

Authors

  • Munkhdalai Chagdarjav Institute of Mathematics and Digital Technology, Mongolian Academy of Sciences, Ulaanbaatar 13330, Mongolia
  • Batgerel Balt Institute of Mathematics and Digital Technology, Mongolian Academy of Sciences, Ulaanbaatar 13330, Mongolia
  • Batsaikhan Mijiddorj School of Arts and Sciences, National University of Mongolia, Ulaanbaatar 14200, Mongolia https://orcid.org/0000-0003-1557-5520

DOI:

https://doi.org/10.5564/jimdt.v4i1.2659

Keywords:

COVID-19, Spike protein, Human TLR4, Molecular dynamics simulations

Abstract

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) that causes coronavirus disease 2019 (COVID-19) has speared around the world since December 2019.  SARS-CoV-2 induces the human innate and adaptive immune systems, and the activation pathways are not still fully understood. However, several studies have shown that interaction between the S1 subunit of SARS-CoV-2 spike proteins and human toll-like receptor 4 (hTLR4)  activates the innate immune responses. It leads to the cytokines over secretions and may facilitate the ‘cytokines storm’ that contributes to the severity of the COVID-19 patients.  However, the atomic-level explanation of the interaction between spike proteins and hTLR4 has not yet been elucidated. In this study, we performed molecular dynamics simulations of spike protein and hTLR4 to clarify their interaction. We show the possible interactions of spike protein and hTLR4.   

SARS-CoV-2 Вирусийн Спайк Уураг ба Хүний Толл-төст Рецептор 4 Уураг хоорондын Харилцан Үйлчлэлийн Молекулын Динамик Симуляци

Хураангуй: COVID-19 өвчний үүсгэгч SARS-CoV-2 вирус нь 2019 оны 12 сараас эхлэн дэлхий  даяар тархаад байна. SARS-CoV-2 вирус нь төрөлхийн болон өвөрмөц дархлааны системийг  идэвхжүүлдэг ба идэвхжүүлэх зам одоо ч бүрэн ойлгогдоогүй байна. Сүүлийн үеийн судалгаагаар SARS-CoV-2 вирусийн спайк уураг нь хүний толл-төст рецептор 4 уурагтай харилцан  үйлчлэх замаар төрөлхийн дархлааны хариу үйлдлийг өдөөж, олон төрлийн цитокинуудын хэт  их нийлэгжлийг идэвхжүүлдэг болохыг харуулсан. Цитокинуудын хэт их нийлэгжил нь COVID-19-тэй өвчтөний хүндрэлийн зэргийг нэмэгдүүлдэг. Гэсэн хэдий ч спайк уураг болон хүний TLR4  уураг хоорондын харилцан үйлчлэлийн талаар атомын түвшинд нарийн тайлбарлаагүй байна.  Энэ ажлаар SARS-CoV-2 вирусийн спайк уураг ба хүний TLR4 уураг хоорондын харилцан  үйлчлэлийг молекулын динамик симуляцийн аргаар судлав. Симуляциар SARS-CoV-2 вирусийн спайк уургийн ялгаатай хоёр гинжний амин төгсгөлийн домеин ба рецепторт холбогдогч  домеин хамтарч хүний TLR4 уурагтай холбогдож болохыг харуулав. Энэ үр дүн SARS-CoV-2  вирусийн спайк уураг болон хүний TLR4 уураг хоорондын харилцан үйлчлэлийн механизмыг  ойлгоход чухал мэдээлэл болно. 

Түлхүүр үгс: COVID-19, Спайк глико-уураг, Хүний TLR4, Молекулын динамик симуляци 

Abstract
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Author Biography

Munkhdalai Chagdarjav, Institute of Mathematics and Digital Technology, Mongolian Academy of Sciences, Ulaanbaatar 13330, Mongolia

School of Arts and Sciences, National University of Mongolia, Ulaanbaatar 14200, Mongolia

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Published

2022-12-26

How to Cite

Chagdarjav, M., Balt, B., & Mijiddorj, B. (2022). A Study on Interactions of the SARS-CoV-2 Spike Proteins with the Human Toll-like Receptor 4 using Molecular Dynamic Simulations. Journal of Institute of Mathematics and Digital Technology, 4(1), 34–46. https://doi.org/10.5564/jimdt.v4i1.2659

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