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 …

Structure-based identification of potential SARS-CoV-2 main protease inhibitors

S Khan, Z Fakhar, A Hussain, A Ahmad… - Journal of …, 2022 - Taylor & Francis
To address coronavirus disease (COVID-19), currently, no effective drug or vaccine is
available. In this regard, molecular modeling approaches are highly useful to discover …

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 …

Structure-based virtual screening and biochemical validation to discover a potential inhibitor of the SARS-CoV-2 main protease

A Gupta, C Rani, P Pant, V Vijayan, N Vikram… - ACS …, 2020 - ACS Publications
The recent pandemic caused by SARS-CoV-2 has led the world to a standstill, causing a
medical and economic crisis worldwide. This crisis has triggered an urgent need to discover …

[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 …

Structure-Based Discovery of Novel Nonpeptide Inhibitors Targeting SARS-CoV-2 Mpro

J Yang, X Lin, N Xing, Z Zhang, H Zhang… - Journal of Chemical …, 2021 - ACS Publications
The continual spread of novel coronavirus disease 2019 (COVID-19) is caused by severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), posing a severe threat to the …

Structure-based virtual screening to discover potential lead molecules for the SARS-CoV-2 main protease

A Gahlawat, N Kumar, R Kumar… - Journal of chemical …, 2020 - ACS Publications
The COVID-19 disease is caused by a new strain of the coronavirus family (SARS-CoV-2),
and it has affected at present millions of people all over the world. The indispensable role of …

[HTML][HTML] 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 …

[PDF][PDF] Virtual Screening based prediction of potential drugs for COVID-19

T Sekhar - Combinatorial Chemistry & High Throughput Screening, 2020 - researchgate.net
SARS-CoV-2 is the betacoronavirus responsible for the COVID-19 pandemic. It was listed as
a potential global health threat by WHO due to high mortality, high basic reproduction …

De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations

AH Arshia, S Shadravan, A Solhjoo… - Computers in Biology …, 2021 - Elsevier
The main protease of SARS-CoV-2 is a critical target for the design and development of
antiviral drugs. 2.5 M compounds were used in this study to train an LSTM generative …