Comprehensive fitness landscape of SARS-CoV-2 Mpro reveals insights into viral resistance mechanisms
With the continual evolution of new strains of severe acute respiratory syndrome coronavirus-
2 (SARS-CoV-2) that are more virulent, transmissible, and able to evade current vaccines …
2 (SARS-CoV-2) that are more virulent, transmissible, and able to evade current vaccines …
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
Exascale computing has been a dream for ages and is close to becoming a reality that will
impact how molecular simulations are being performed, as well as the quantity and quality of …
impact how molecular simulations are being performed, as well as the quantity and quality of …
Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332
The chemical structure of PF-07321332, the first orally available Covid-19 clinical candidate,
has recently been revealed by Pfizer. No information has been provided about the …
has recently been revealed by Pfizer. No information has been provided about the …
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 …
Diphenyl Diselenide and SARS-CoV-2: in silico Exploration of the Mechanisms of Inhibition of Main Protease (Mpro) and Papain-like Protease (PLpro)
FB Omage, A Madabeni, AR Tucci… - Journal of Chemical …, 2023 - ACS Publications
The SARS-CoV-2 pandemic has prompted global efforts to develop therapeutics. The main
protease of SARS-CoV-2 (Mpro) and the papain-like protease (PLpro) are essential for viral …
protease of SARS-CoV-2 (Mpro) and the papain-like protease (PLpro) are essential for viral …
[HTML][HTML] Multi-ligand molecular docking, simulation, free energy calculations and wavelet analysis of the synergistic effects between natural compounds baicalein and …
Combination drugs have been used for several diseases for many years since they produce
better therapeutic effects. However, it is still a challenge to discover candidates to form a …
better therapeutic effects. However, it is still a challenge to discover candidates to form a …
[HTML][HTML] SARS-CoV-2 proteases Mpro and PLpro: Design of inhibitors with predicted high potency and low mammalian toxicity using artificial neural networks, ligand …
RS Tumskiy, AV Tumskaia, IN Klochkova… - Computers in Biology …, 2023 - Elsevier
The main (Mpro) and papain-like (PLpro) proteases are highly conserved viral proteins
essential for replication of the COVID-19 virus, SARS-COV-2. Therefore, a logical plan for …
essential for replication of the COVID-19 virus, SARS-COV-2. Therefore, a logical plan for …
Identification of pyrazole derivatives of usnic acid as novel inhibitor of SARS-CoV-2 main protease through virtual screening approaches
The infection produced by the SARS-CoV-2 virus remains a significant health crisis
worldwide. The lack of specific medications for COVID-19 necessitates a concerted effort to …
worldwide. The lack of specific medications for COVID-19 necessitates a concerted effort to …
Novel covalent and non-covalent complex-based pharmacophore models of SARS-CoV-2 main protease (Mpro) elucidated by microsecond MD simulations
Y Hayek-Orduz, AF Vásquez, MF Villegas-Torres… - Scientific Reports, 2022 - nature.com
As the world enters its second year of the pandemic caused by SARS-CoV-2, intense efforts
have been directed to develop an effective diagnosis, prevention, and treatment strategies …
have been directed to develop an effective diagnosis, prevention, and treatment strategies …