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 …

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 …

Analyzing 3D structures of the SARS-CoV-2 main protease reveals structural features of ligand binding for COVID-19 drug discovery

L Xu, R Chen, J Liu, TA Patterson, H Hong - Drug Discovery Today, 2023 - Elsevier
The severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) main protease has an
essential role in viral replication and has become a major target for coronavirus 2019 …

[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 …

Quantitative structure-activity relationships, molecular docking and molecular dynamics simulations reveal drug repurposing candidates as potent SARS-CoV-2 main …

AS de Souza, RF de Souza… - Journal of Biomolecular …, 2022 - Taylor & Francis
The current outbreak of COVID-19 is leading an unprecedented scientific effort focusing on
targeting SARS-CoV-2 proteins critical for its viral replication. Herein, we performed high …

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 …

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 …

Identification of a novel inhibitor of SARS-CoV-2 3CL-PRO through virtual screening and molecular dynamics simulation

AK Bepari, HM Reza - PeerJ, 2021 - peerj.com
Background The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has ravaged lives
across the globe since December 2019, and new cases are still on the rise. Peoples' …

Ultralarge virtual screening identifies SARS-CoV-2 main protease inhibitors with broad-spectrum activity against coronaviruses

A Luttens, H Gullberg, E Abdurakhmanov… - Journal of the …, 2022 - ACS Publications
Drugs targeting SARS-CoV-2 could have saved millions of lives during the COVID-19
pandemic, and it is now crucial to develop inhibitors of coronavirus replication in preparation …

Elucidation of cryptic and allosteric pockets within the SARS-CoV-2 main protease

T Sztain, R Amaro, JA McCammon - Journal of chemical …, 2021 - ACS Publications
The SARS-CoV-2 pandemic has rapidly spread across the globe, posing an urgent health
concern. Many quests to computationally identify treatments against the virus rely on in silico …