Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
Structural insights into the modulation of coronavirus spike tilting and infectivity by hinge glycans
Coronavirus spike glycoproteins presented on the virion surface mediate receptor binding,
and membrane fusion during virus entry and constitute the primary target for vaccine and …
and membrane fusion during virus entry and constitute the primary target for vaccine and …
Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding
HTH Chan, MA Moesser, RK Walters, TR Malla… - Chemical …, 2021 - pubs.rsc.org
The main protease (Mpro) of SARS-CoV-2 is central to viral maturation and is a promising
drug target, but little is known about structural aspects of how it binds to its 11 natural …
drug target, but little is known about structural aspects of how it binds to its 11 natural …
Structural, electronic, and electrostatic determinants for inhibitor binding to subsites S1 and S2 in SARS-CoV-2 main protease
Creating small-molecule antivirals specific for severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) proteins is crucial to battle coronavirus disease 2019 (COVID …
coronavirus 2 (SARS-CoV-2) proteins is crucial to battle coronavirus disease 2019 (COVID …
Strengths and weaknesses of docking simulations in the SARS-CoV-2 era: the main protease (Mpro) case study
The scientific community is working against the clock to arrive at therapeutic interventions to
treat patients with COVID-19. Among the strategies for drug discovery, virtual screening …
treat patients with COVID-19. Among the strategies for drug discovery, virtual screening …
Virus structure and structure-based antivirals
Z Plavec, I Pöhner, A Poso, SJ Butcher - Current opinion in virology, 2021 - Elsevier
Highlights•Drug repurposing for corona-virus and picorna-virus protease broad range
inhibitors.•Promising developments in RNA-dependent RNA polymerase broad range …
inhibitors.•Promising developments in RNA-dependent RNA polymerase broad range …
The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease
The main protease of SARS-CoV-2 (Mpro) is an important target for developing COVID-19
therapeutics. Recent work has highlighted Mpro's susceptibility to undergo redox-associated …
therapeutics. Recent work has highlighted Mpro's susceptibility to undergo redox-associated …
Direct observation of protonation state modulation in SARS-CoV-2 main protease upon inhibitor binding with neutron crystallography
DW Kneller, G Phillips, KL Weiss, Q Zhang… - Journal of medicinal …, 2021 - ACS Publications
The main protease (3CL Mpro) from severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2), the virus that causes COVID-19, is an essential enzyme for viral replication …
(SARS-CoV-2), the virus that causes COVID-19, is an essential enzyme for viral replication …
Binding mechanism of inhibitors to SARS-CoV-2 main protease deciphered by multiple replica molecular dynamics simulations
S Liang, X Liu, S Zhang, M Li, Q Zhang… - Physical Chemistry …, 2022 - pubs.rsc.org
The outbreak caused by SARS-CoV-2 has received extensive worldwide attention. As the
main protease (Mpro) in SARS-CoV-2 has no human homologues, it is feasible to reduce …
main protease (Mpro) in SARS-CoV-2 has no human homologues, it is feasible to reduce …
Key dimer interface residues impact the catalytic activity of 3CLpro, the main protease of SARS-CoV-2
JC Ferreira, S Fadl, WM Rabeh - Journal of Biological Chemistry, 2022 - ASBMB
3C-like protease (3CLpro) processes and liberates functional viral proteins essential for the
maturation and infectivity of severe acute respiratory syndrome coronavirus 2, the virus …
maturation and infectivity of severe acute respiratory syndrome coronavirus 2, the virus …