Comput Sci Eng . Revealing the mechanism of SARS-CoV-2 spike protein binding with ACE2

[tetano]

Comput Sci Eng


. Nov-Dec 2020;22(6):21-29.
doi: 10.1109/MCSE.2020.3015511. Epub 2020 Aug 11.
Revealing the mechanism of SARS-CoV-2 spike protein binding with ACE2


Yixin Xie ¹ , Dan Du ¹ , Chitra B Karki ¹ , Wenhan Guo ¹ , Alan E Lopez-Hernandez ¹ , Shengjie Sun ¹ , Brenda Y Juarez ² , Haotian Li ² , Jun Wang ² , Lin Li ^{1 2}



Affiliations

• PMID: 33762895
• PMCID: PMC7983027 (available on 2021-11-01)
• DOI: 10.1109/MCSE.2020.3015511

Abstract

A large population in the world has been infected by COVID-19. Understanding the mechanisms of Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) is important for management and treatment of the COVID-19. When it comes to the infection process, one of the most important proteins in SARS-CoV-2 is the spike (S) protein, which is able to bind to human Angiotensin-Converting Enzyme 2 (ACE2) and initializes the entry of the host cell. In this study, we implemented multi-scale computational approaches to study the electrostatic features of the interfaces of the SARS-CoV-2 S protein Receptor Binding Domain (RBD) and ACE2. The simulations and analyses were performed on high-performance computing resources in Texas Advanced Computing Center (TACC). Our study identified key residues on the SARS-CoV-2, which can be used as targets for future drug design. The results shed lights on future drug design and therapeutic targets for COVID-19.

Keywords: ACE2; COVID-19; Computational biophysics; SARS-CoV-2; coronavirus; protein-protein interactions; spike protein.