Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein

doi:10.1016/j.biochi.2021.05.001

	Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein
	Ma, Shaojie 2,3,4; Li, Hui 1,3,5; Yang, Jun 2,4; Yu, Kunqian 1,3,5
刊名	BIOCHIMIE
	2021-08-01
卷号	187 页码:1-13
关键词	SARS-CoV-2 ACE2 Molecular simulation Binding energy Animal hosts
ISSN号	0300-9084
DOI	10.1016/j.biochi.2021.05.001
通讯作者	Yang, Jun(yangjun@wipm.ac.cn) ; Yu, Kunqian(yukunqian@simm.ac.cn)
英文摘要	The recent outbreak of SARS-CoV-2 has had a profound effect on the world. Similar to that in SARS-CoV, the entry receptor of SARS-CoV-2 is ACE2. The binding of SARS-CoV-2 spike protein to ACE2 is the critical to the virus infection. Recently multiple species (human, Chinese chrysanthemum, Malay pangolin and cat) have been reported to be susceptible to the virus infection. However, the binding capacity and the detailed binding mechanism of SARS-CoV-2 spike protein to ACE2 of these species remains unexplored. Herein free energy calculations with MM-GBSA and Potential of Mean Forces together reveal that the Human-SARS-CoV-2 has a higher stability tendency than Human-SARS-CoV. Meanwhile, we uncover that SARS-CoV-2 has an enhanced ability to bind with the ACE2 in humans, pangolins and cats compared to that in bats. Analysis of key residues with energy decomposition and residue contact maps reveal several important consensus sites in ACE2s among the studied species, and determined the more favorable specified residues among the different types of amino acids. These results provide important implications for understanding SARS-CoV-2 host range which will make it possible to control the spread of the virus and use of animal models, targeted drug screening and vaccine candidates against SARS-CoV2.& nbsp; (c) 2021 Elsevier B.V. and Societe Fran & ccedil;aise de Biochimie et Biologie Moleculaire (SFBBM). All rights reserved.
资助项目	National Key R & D Program of China[2020YFC0841400] ; National Key R & D Program of China[2016YFA0501200] ; National Key R & D Program of China[2017YFA0505400] ; National Science and Technology Major Projects for Major NewDrugs Innovation and Development[2018ZX09711003-003-0 05] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDC01040100] ; National Natural Science Foundation of China[31770798] ; National Natural Science Foundation of China[21921004]
WOS关键词	CORONAVIRUS ; DYNAMICS ; MMGBSA
WOS研究方向	Biochemistry & Molecular Biology
语种	英语
出版者	ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
WOS记录号	WOS:000672591800001
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/296916]
专题	中国科学院上海药物研究所
通讯作者	Yang, Jun; Yu, Kunqian
作者单位	1.Shanghai Tech Univ, Shanghai Inst Adv Immunochem Studies, Sch Life Sci & Technol, Shanghai 200031, Peoples R China 2.Huazhong Univ Sci & Technol, Coll Life Sci & Technol & Collaborat Innovat, Ctr Brain Sci, Key Lab Mol Biophys,Minist Educ, Wuhan 430074, PR, Peoples R China 3.Shanghai Inst Mat Medica, Chinese Acad Sci, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai 201203, PR, Peoples R China 4.Natl Ctr Magnet Resonance Wuhan, Wuhan Inst Phys & Math, Innovat Acad Precis Measurement Sci & Technol, Chinese Acad Sci,Lab Magnetic Resonance Biol Syst, Wuhan, Peoples R China 5.Univ Chinese Acad Sci, Beijing 100049, PR, Peoples R China
推荐引用方式 GB/T 7714	Ma, Shaojie,Li, Hui,Yang, Jun,et al. Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein[J]. BIOCHIMIE,2021,187:1-13.
APA	Ma, Shaojie,Li, Hui,Yang, Jun,&Yu, Kunqian.(2021).Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein.BIOCHIMIE,187,1-13.
MLA	Ma, Shaojie,et al."Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein".BIOCHIMIE 187(2021):1-13.