Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor.
Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor.
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DOI：
10.1016/j.jmgm.2021.107893
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发表时间：
2021-06
影响因子：
2.9
通讯作者：
Zuo Z
中科院分区：
文献类型：
--
作者：
Guo S;Yang J;Lei Y;Liu B;Zhang W;Zhang L;Zuo Z
2020年，新型冠状病毒（SARS-CoV-2）的出现在全球范围内蔓延。冠状病毒主要引起人类的呼吸道感染和许多动物的多系统感染。冠状病毒通过表面刺突糖蛋白（S蛋白）与宿主血管紧张素转换酶Ⅱ（ACE 2）蛋白结合进入宿主细胞。将不同物种的ACE 2序列与人ACE 2序列进行比对，构建不同物种的同源性模型。然后，使用生成的同源模型构建S-蛋白-ACE 2复合物。采用分子动力学模拟和分子力学/Poisson-Boltzmann表面积（MM/PBSA）方法研究了S-ACE 2虚复合物的动力学行为。计算均方根偏差（RMSD）、均方根波动（RMSF）和回转半径（Rg）以评价蛋白质的稳定性和致密性。结果表明，S蛋白与ACE 2的结合自由能与人的相当。通过比较自由结合能，有可能确定可能将病毒传播给人类的潜在病毒宿主（跨物种传播风险）。预测结果表明，SARS-CoV-2除感染人类外，还可能感染淡水河谷牛和单峰骆驼。
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. 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. 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.
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影响因子：
64.8
作者：
Li W;Moore MJ;Vasilieva N;Sui J;Wong SK;Berne MA;Somasundaran M;Sullivan JL;Luzuriaga K;Greenough TC;Choe H;Farzan M
通讯作者：
Farzan M
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影响因子：
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影响因子：
28.3
作者：
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影响因子：
13.2
作者：
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影响因子：
3.7
作者：
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通讯作者：
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