[HTML][HTML] The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (Mpro)

A Ebrahim, BT Riley, D Kumaran, B Andi, MR Fuchs… - bioRxiv, 2021 - ncbi.nlm.nih.gov
The COVID-19 pandemic, instigated by the SARS-CoV-2 coronavirus, continues to plague
the globe. The SARS-CoV-2 main protease, or M pro, is a promising target for development …

The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (Mpro)

A Ebrahim, BT Riley, D Kumaran, B Andi, MR Fuchs… - IUCrJ, 2022 - journals.iucr.org
The COVID-19 pandemic, instigated by the SARS-CoV-2 coronavirus, continues to plague
the globe. The SARS-CoV-2 main protease, or Mpro, is a promising target for the …

Sequence characterization and molecular modeling of clinically relevant variants of the SARS-CoV-2 main protease

TJ Cross, GR Takahashi, EM Diessner, MG Crosby… - Biochemistry, 2020 - ACS Publications
The SARS-CoV-2 main protease (M pro) is essential to viral replication and cleaves highly
specific substrate sequences, making it an obvious target for inhibitor design. However, as …

Near-physiological-temperature serial femtosecond X-ray crystallography reveals novel conformations of SARS-CoV-2 main protease active site for improved drug …

S Durdagi, C Dag, B Dogan, M Yigin, T Avsar… - bioRxiv, 2020 - biorxiv.org
The COVID19 pandemic has resulted in 25+ million reported infections and nearly 850.000
deaths. Research to identify effective therapies for COVID19 includes: i) designing a vaccine …

Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing

S Durdagi, Ç Dağ, B Dogan, M Yigin, T Avsar… - Structure, 2021 - cell.com
The COVID-19 pandemic has resulted in 198 million reported infections and more than 4
million deaths as of July 2021 (covid19. who. int). Research to identify effective therapies for …

Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance

AM Shaqra, SN Zvornicanin, QYJ Huang… - Nature …, 2022 - nature.com
Coronaviruses can evolve and spread rapidly to cause severe disease morbidity and
mortality, as exemplified by SARS-CoV-2 variants of the COVID-19 pandemic. Although …

AI-driven covalent drug design strategies targeting main protease (mpro) against SARS-CoV-2: structural insights and molecular mechanisms

MH Haghir Ebrahim Abadi, A Ghasemlou… - Journal of …, 2024 - Taylor & Francis
The emergence of new SARS-CoV-2 variants has raised concerns about the effectiveness of
COVID-19 vaccines. To address this challenge, small-molecule antivirals have been …

A multi-stage virtual screening of FDA-approved drugs reveals potential inhibitors of SARS-CoV-2 main protease

YM Mandour, DP Zlotos… - Journal of Biomolecular …, 2022 - Taylor & Francis
Abstract Coronavirus disease 2019 (COVID-19) caused by severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2) is an ongoing global health emergency …

Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors

COVID Moonshot Consortium, H Achdout, A Aimon… - BioRxiv, 2020 - biorxiv.org
The COVID-19 pandemic is a stark reminder that a barren global antiviral pipeline has grave
humanitarian consequences. Future pandemics could be prevented by accessible, easily …

Microsecond MD simulation and multiple-conformation virtual screening to identify potential anti-COVID-19 inhibitors against SARS-CoV-2 main protease

C Selvaraj, U Panwar, DC Dinesh, E Boura… - Frontiers in …, 2021 - frontiersin.org
The recent pandemic outbreak of COVID-19, caused by severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2), raised global health and economic concerns …