[HTML][HTML] High throughput virtual screening to discover inhibitors of the main protease of the coronavirus SARS-CoV-2

OO Olubiyi, M Olagunju, M Keutmann, J Loschwitz… - Molecules, 2020 - mdpi.com
We use state-of-the-art computer-aided drug design (CADD) techniques to identify
prospective inhibitors of the main protease enzyme, 3CLpro of the severe acute respiratory …

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 …

[HTML][HTML] Computational prediction of potential inhibitors of the main protease of SARS-CoV-2

R Abel, M Paredes Ramos, Q Chen… - Frontiers in …, 2020 - frontiersin.org
The rapidly developing pandemic, known as coronavirus disease 2019 (COVID-19) and
caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has recently …

High-throughput virtual screening and validation of a SARS-CoV-2 main protease noncovalent inhibitor

A Clyde, S Galanie, DW Kneller, H Ma… - Journal of chemical …, 2021 - ACS Publications
Despite the recent availability of vaccines against the acute respiratory syndrome
coronavirus 2 (SARS-CoV-2), the search for inhibitory therapeutic agents has assumed …

Virtual screening, ADME/Tox predictions and the drug repurposing concept for future use of old drugs against the COVID-19

LI da Silva Hage-Melim, LB Federico, NKS de Oliveira… - Life Sciences, 2020 - Elsevier
Abstract The new Coronavirus (SARS-CoV-2) is the cause of a serious infection in the
respiratory tract called COVID-19. Structures of the main protease of SARS-CoV-2 (M pro) …

Identification of novel drug scaffolds for inhibition of SARS-CoV 3-Chymotrypsin-like protease using virtual and high-throughput screenings

H Lee, A Mittal, K Patel, JL Gatuz, L Truong… - Bioorganic & medicinal …, 2014 - Elsevier
We have used a combination of virtual screening (VS) and high-throughput screening (HTS)
techniques to identify novel, non-peptidic small molecule inhibitors against human SARS …

Study of combining virtual screening and antiviral treatments of the Sars-CoV-2 (Covid-19)

E Khodadadi, P Maroufi, E Khodadadi, I Esposito… - Microbial …, 2020 - Elsevier
The recent epidemic outbreak of a novel human coronavirus called SARS-CoV-2 and
causing the respiratory tract disease COVID-19 has reached worldwide resonance and a …

[HTML][HTML] Prioritisation of Compounds for 3CLpro Inhibitor Development on SARS-CoV-2 Variants

M Jukič, B Škrlj, G Tomšič, S Pleško, Č Podlipnik… - Molecules, 2021 - mdpi.com
COVID-19 represents a new potentially life-threatening illness caused by severe acute
respiratory syndrome coronavirus 2 or SARS-CoV-2 pathogen. In 2021, new variants of the …

[HTML][HTML] Putative SARS-CoV-2 Mpro Inhibitors from an In-House Library of Natural and Nature-Inspired Products: A Virtual Screening and Molecular Docking Study

S Mazzini, L Musso, S Dallavalle, R Artali - Molecules, 2020 - mdpi.com
A novel coronavirus (severe acute respiratory syndrome coronavirus 2, SARS-CoV-2) has
been the cause of a recent global pandemic. The highly contagious nature of this life …

Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay

J Loschwitz, A Jäckering, M Keutmann, M Olagunju… - Bioorganic …, 2021 - Elsevier
For the COVID-19 pandemic caused by SARS-CoV-2, there are currently no effective drugs
or vaccines to treat this coronavirus infection. In this study, we focus on the main protease …