Haste makes waste: a critical review of docking‐based virtual screening in drug repurposing for SARS‐CoV‐2 main protease (M‐pro) inhibition

G Macip, P Garcia‐Segura… - Medicinal Research …, 2022 - Wiley Online Library
This review makes a critical evaluation of 61 peer‐reviewed manuscripts that use a docking
step in a virtual screening (VS) protocol to predict SARS‐CoV‐2 M‐pro (M‐pro) inhibitors in …

Large library docking for novel SARS‐CoV‐2 main protease non‐covalent and covalent inhibitors

EA Fink, C Bardine, S Gahbauer, I Singh… - Protein …, 2023 - Wiley Online Library
Antiviral therapeutics to treat SARS‐CoV‐2 are needed to diminish the morbidity of the
ongoing COVID‐19 pandemic. A well‐precedented drug target is the main viral protease …

Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors

A Jimenez-Alberto, RM Ribas-Aparicio… - … biology and chemistry, 2020 - Elsevier
The global emergency caused by COVID-19 makes the discovery of drugs capable of
inhibiting SARS-CoV-2 a priority, to reduce the mortality and morbidity of this disease …

Prediction of novel inhibitors of the main protease (M-pro) of SARS-CoV-2 through consensus docking and drug reposition

A Gimeno, J Mestres-Truyol, MJ Ojeda-Montes… - International journal of …, 2020 - mdpi.com
Since the outbreak of the COVID-19 pandemic in December 2019 and its rapid spread
worldwide, the scientific community has been under pressure to react and make progress in …

In silico prediction of novel inhibitors of SARS-CoV-2 main protease through structure-based virtual screening and molecular dynamic simulation

SA Halim, M Waqas, A Khan, A Al-Harrasi - Pharmaceuticals, 2021 - mdpi.com
The unprecedented pandemic of severe acute respiratory syndrome coronavirus 2 (SARS-
CoV-2) is threatening global health. SARS-CoV-2 has caused severe disease with …

Targeting SARS-CoV-2 main protease: a computational drug repurposing study

K Baby, S Maity, CH Mehta, A Suresh, UY Nayak… - Archives of medical …, 2021 - Elsevier
Background and Aims Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2)
induced Novel Coronavirus Disease (COVID-19) has currently become pandemic …

Repurposing of FDA-approved drugs as potential inhibitors of the SARS-CoV-2 main protease: Molecular insights into improved therapeutic discovery

AK Ray, PSS Gupta, SK Panda, S Biswal… - Computers in biology …, 2022 - Elsevier
With numerous infections and fatalities, COVID-19 has wreaked havoc around the globe.
The main protease (Mpro), which cleaves the polyprotein to form non-structural proteins …

Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease

E Tejera, CR Munteanu, A López-Cortés… - Molecules, 2020 - mdpi.com
Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute
respiratory syndrome coronavirus clade 2 (SARS-CoV-2) in December 2019 and it is the …

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 …

Drug repurposing and polypharmacology to fight SARS-CoV-2 through inhibition of the main protease

L Pinzi, A Tinivella, F Caporuscio… - Frontiers in …, 2021 - frontiersin.org
The outbreak of a new coronavirus (SARS-CoV-2), which is responsible for the COVID-19
disease and is spreading rapidly around the world, urgently requires effective therapeutic …