Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor

doi:10.1016/j.jmgm.2021.107893

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	Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor
	Guo,Sheng ; Yang,Jing; Lei,Yu ; Liu,Bin ; Zhang,Wei ; Zhang,Li ; Zuo,Zhili
	2021
发表期刊	JOURNAL OF MOLECULAR GRAPHICS & MODELLING
ISSN	1093-3263
卷号	105 页码:107893
摘要	Background: The emergence of a novel coronavirus (SARS-CoV-2) has been spreading worldwide in 2020. Coronaviruses could mainly cause respiratory tract infections in humans and multiple system infections in many animals. The coronavirus enters the host cell through the binding of surface spike glycoprotein (S Protein) with host angiotensin-converting enzyme-II (ACE2) protein. Methods: ACE2 sequences of various species were aligned with human ACE2, accordingly, homology models for different species were constructed. Then, S-protein-ACE2 complexes were constructed using the generated homology models. The molecular dynamics simulations and Molecular Mechanics/ Poisson-Boltzmann Surface Area (MM/PBSA) were carried out to study the dynamical behavior of the generated S-ACE2 virtual complexes. Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF) and Radius of Gyration (Rg) were calculated to evaluate protein stability and compactness. Results: The binding free energies of S protein with ACE2 from Procyon lotor and Camelus dromedarius are about equal to that of humans. By comparing the free binding energies it were possible to identify potential viral hosts that could transmit the virus to human (risk of cross-species transmission). The predication showed that, besides human beings, SARS-CoV-2 may possibly infect Procyon lotor and Camelus dromedarius as well.(c) 2021 Elsevier Inc. All rights reserved.
关键词	SARS-CoV-2 COVID-19 Homology modeling Molecular dynamics simulation Binding free energy CORONAVIRUS SPIKE PROTEIN ACTIVATION GROMACS ENTRY
DOI	10.1016/j.jmgm.2021.107893
WOS记录号	WOS:000647600400018
引用统计
文献类型	期刊论文
条目标识符	http://ir.kib.ac.cn/handle/151853/73076
专题	中国科学院昆明植物研究所
作者单位	1.Sichuan Univ Sci & Engn, Sch Chem Engn, 180 Xueyuan St,Huixing Rd, Zigong 643000, Sichuan, Peoples R China 2.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, Peoples R China
推荐引用方式 GB/T 7714	Guo,Sheng,Yang,Jing,Lei,Yu,et al. Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING,2021,105:107893.
APA	Guo,Sheng.,Yang,Jing.,Lei,Yu.,Liu,Bin.,Zhang,Wei.,...&Zuo,Zhili.(2021).Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor.JOURNAL OF MOLECULAR GRAPHICS & MODELLING,105,107893.
MLA	Guo,Sheng,et al."Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor".JOURNAL OF MOLECULAR GRAPHICS & MODELLING 105(2021):107893.

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