On the interactions of the receptor-binding domain of SARS-CoV-1 and SARS-CoV-2 spike proteins with monoclonal antibodies and the receptor ACE2

Virus Research
C. Correa GironFernando Luis Barroso da Silva

Abstract

A new betacoronavirus named SARS-CoV-2 has emerged as a new threat to global health and economy. A promising target for both diagnosis and therapeutics treatments of the new disease named COVID-19 is the coronavirus (CoV) spike (S) glycoprotein. By constant-pH Monte Carlo simulations and the PROCEEDpKa method, we have mapped the electrostatic epitopes for four monoclonal antibodies and the angiotensin-converting enzyme 2 (ACE2) on both SARS-CoV-1 and the new SARS-CoV-2 S receptor binding domain (RBD) proteins. We also calculated free energy of interactions and shown that the S RBD proteins from both SARS viruses binds to ACE2 with similar affinities. However, the affinity between the S RBD protein from the new SARS-CoV-2 and ACE2 is higher than for any studied antibody previously found complexed with SARS-CoV-1. Based on physical chemical analysis and free energies estimates, we can shed some light on the involved molecular recognition processes, their clinical aspects, the implications for drug developments, and suggest structural modifications on the CR3022 antibody that would improve its binding affinities for SARS-CoV-2 and contribute to address the ongoing international health crisis.

Citations

Jul 29, 2020·Frontiers in Physiology·Francisco J Barrantes
Feb 16, 2021·Gondwana Research : International Geoscience Journal·Yaxin CaoKelly BéruBé
Feb 24, 2021·Journal of Chemical Information and Modeling·Frederico Campos FreitasRonaldo Junio de Oliveira
Mar 5, 2021·Nanomedicine : Nanotechnology, Biology, and Medicine·Susan Farfán-CastroSergio Rosales-Mendoza
Jun 9, 2020·Immunity·Nicolas VabretUNKNOWN Sinai Immunology Review Project
May 1, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Negin Forouzesh, Nikita Mishra
May 7, 2021·Annual Review of Biophysics·Francisco J Barrantes
Jun 24, 2021·Journal of Cellular Biochemistry·Abdolreza EsmaeilzadehMajid Ahmadi
May 18, 2021·Journal of Medical Engineering & Technology·Hannaneh KabirMohammad J Abdekhodaie

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Datasets Mentioned

BETA
DQ168569

Methods Mentioned

BETA
biolayer interferometry

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