Structural basis of potential inhibitors targeting SARS-CoV-2 main protease
The Coronavirus disease-19 (COVID-19) pandemic is still devastating the world causing
significant social, economic, and political chaos. Corresponding to the absence of globally …
significant social, economic, and political chaos. Corresponding to the absence of globally …
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 …
Identification of inhibitors of SARS-CoV-2 3CL-pro enzymatic activity using a small molecule in vitro repurposing screen
M Kuzikov, E Costanzi, J Reinshagen… - ACS pharmacology & …, 2021 - ACS Publications
Compound repurposing is an important strategy for the identification of effective treatment
options against SARS-CoV-2 infection and COVID-19 disease. In this regard, SARS-CoV-2 …
options against SARS-CoV-2 infection and COVID-19 disease. In this regard, SARS-CoV-2 …
Ebsulfur and Ebselen as highly potent scaffolds for the development of potential SARS-CoV-2 antivirals
LY Sun, C Chen, J Su, JQ Li, Z Jiang, H Gao… - Bioorganic …, 2021 - Elsevier
The emerging COVID-19 pandemic caused by severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) has raised a global catastrophe. To date, there is no specific …
coronavirus 2 (SARS-CoV-2) has raised a global catastrophe. To date, there is no specific …
Cytopathic SARS-CoV-2 screening on VERO-E6 cells in a large-scale repurposing effort
Worldwide, there are intensive efforts to identify repurposed drugs as potential therapies
against SARS-CoV-2 infection and the associated COVID-19 disease. To date, the anti …
against SARS-CoV-2 infection and the associated COVID-19 disease. To date, the anti …
Comprehensive virtual screening of 4.8 k flavonoids reveals novel insights into allosteric inhibition of SARS-CoV-2 MPRO
G Jiménez-Avalos, AP Vargas-Ruiz… - Scientific reports, 2021 - nature.com
SARS-CoV-2 main protease is a common target for inhibition assays due to its high
conservation among coronaviruses. Since flavonoids show antiviral activity, several in silico …
conservation among coronaviruses. Since flavonoids show antiviral activity, several in silico …
In silico evaluation of natural flavonoids as a potential inhibitor of coronavirus disease
The recent coronavirus disease (COVID-19) outbreak in Wuhan, China, has led to millions of
infections and the death of approximately one million people. No targeted therapeutics are …
infections and the death of approximately one million people. No targeted therapeutics are …
A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics
The SARS-CoV-2 coronavirus outbreak continues to spread at a rapid rate worldwide. The
main protease (Mpro) is an attractive target for anti-COVID-19 agents. Unexpected …
main protease (Mpro) is an attractive target for anti-COVID-19 agents. Unexpected …
[HTML][HTML] Allosteric binding sites of the SARS-CoV-2 main protease: potential targets for broad-spectrum anti-coronavirus agents
The current pandemic caused by the COVID-19 disease has reached everywhere in the
world and has affected every aspect of our lives. As of the current data, the World Health …
world and has affected every aspect of our lives. As of the current data, the World Health …
MD–ligand–receptor: a high-performance computing tool for characterizing ligand–receptor binding interactions in molecular dynamics trajectories
Molecular dynamics simulation is a widely employed computational technique for studying
the dynamic behavior of molecular systems over time. By simulating macromolecular …
the dynamic behavior of molecular systems over time. By simulating macromolecular …