Low-Entropy Hydration Shells at the Spike RBD's Binding Site May Reveal the Contagiousness of SARS-CoV-2 Variants

Yang, Lin1,2; Guo, Shuai1; Hou, Chengyu3; Jiang, Shenda1; Shi, Liping1; Ma, Xiaoliang1; Zheng, Bing4,5; Fang, Yi6; Ye, Lin7; He, Xiaodong1,8

2023-11-01

10.3390/biom13111628

BIOMOLECULES   影响因子和分区

2218-273X

The infectivity of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is primarily determined by the binding affinity between the receptor-binding domain (RBD) of the spike protein and the angiotensin-converting enzyme 2 (ACE2) receptor. Here, through screening off pseudo hydrophilic groups on protein surfaces, the distribution of low-entropy regions on hydration shells of the ACE2 receptor and the RBDs of multiple SARS-CoV-2 variants was demonstrated. Shape matching between the low-entropy hydration shells of multiple SARS-CoV-2 variants and the ACE2 receptor has been identified as a mechanism that drives hydrophobic attraction between the RBDs and the ACE2 receptor, which estimates the binding affinity. Low-entropy regions of the hydration shells, which play important roles in determining the binding of other viruses and their receptors, are demonstrated. The RBD-ACE2 binding is thus found to be guided by hydrophobic collapse between the shape-matched low-entropy regions of the hydration shells of the proteins. A measure of the low-entropy status of the hydration shells can be estimated by calculating genuine hydrophilic groups within the binding sites. An important indicator of the contagiousness of SARS-CoV-2 variants is the low-entropy level of its hydration shells at the spike protein binding site.

low-entropy hydration shell protein-protein interaction SARS-CoV-2 variants contagiousness

SCI

英语

其他

Biochemistry & Molecular Biology

Biochemistry & Molecular Biology

WOS:001108182000001

MDPI

Web of Science

1.Harbin Inst Technol, Natl Key Lab Sci & Technol Adv Composites Special, Ctr Composite Mat & Struct, Harbin 150080, Peoples R China
2.Univ Sydney, Sch Aerosp Mech & Mechatron Engn, Sydney, NSW 2006, Australia
3.Harbin Inst Technol, Sch Elect & Informat Engn, Harbin 150080, Peoples R China
4.Heilongjiang Univ, Key Lab Funct Inorgan Mat Chem, Minist Educ, Harbin 150080, Peoples R China
5.Heilongjiang Univ, Sch Chem & Mat Sci, Harbin 150001, Peoples R China
6.Nanchang Univ, Dept Math, Nanchang 330031, Peoples R China
7.Southern Univ Sci & Technol, Sch Syst Design & Intelligent Mfg, Shenzhen 518055, Peoples R China
8.Shenzhen STRONG Adv Mat Res Inst Co Ltd, Shenzhen 518035, Peoples R China

Yang, Lin,Guo, Shuai,Hou, Chengyu,et al. Low-Entropy Hydration Shells at the Spike RBD's Binding Site May Reveal the Contagiousness of SARS-CoV-2 Variants[J]. BIOMOLECULES,2023,13(11).

Yang, Lin.,Guo, Shuai.,Hou, Chengyu.,Jiang, Shenda.,Shi, Liping.,...&He, Xiaodong.(2023).Low-Entropy Hydration Shells at the Spike RBD's Binding Site May Reveal the Contagiousness of SARS-CoV-2 Variants.BIOMOLECULES,13(11).

Yang, Lin,et al."Low-Entropy Hydration Shells at the Spike RBD's Binding Site May Reveal the Contagiousness of SARS-CoV-2 Variants".BIOMOLECULES 13.11(2023).