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Study of Specific Receptor Binding Mode Suggests a Possible Enzymatic Disinfectant for SARS-CoV-2
时间:2021-03-17 14:11:48
分类:LANGMUIR
作品信息

期刊

LANGMUIR

标题

Study of Specific Receptor Binding Mode Suggests a Possible Enzymatic Disinfectant for SARS-CoV-2

作者

Yufei Cao, Jun Ge

摘要

The outbreak of the coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 has spread globally. SARS-CoV-2 enters human cells by utilizing the receptor-binding domain (RBD) of an envelope homotrimeric spike (S) glycoprotein to interact with the cellular receptor angiotensin-converting enzyme 2 (ACE2). We thoroughly studied the differences between the two RBDs of SARS-CoV and SARS-CoV-2 when they bind with ACE2 through molecular dynamics simulations. The peculiarities of the SARS-CoV-2 RBD are obvious in several aspects such as fluctuation of the binding interface, distribution of binding free energy on residues of the receptor-binding motifs, and the dissociation process. Based on these peculiarities of SARS-CoV-2 revealed by simulations, we proposed a strategy of destroying the RBD of SARS-CoV-2 by employing enzymatic digestion. This unique strategy is promising for developing a skin-friendly, nontoxic, and convenient disinfectant to protect people from infection by SARS-CoV-2.

原文链接

https://pubs.acs.org/doi/10.1021/acs.langmuir.0c02911

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