Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugs

M Hosseini, W Chen, D Xiao… - Precision clinical medicine, 2021 - academic.oup.com
… six novel ligands as potential inhibitors against SARS-CoV-2, including antiemetics rolapitant
… docking approach and virtual screening identified some promising candidate SARS-CoV-2 …

[HTML][HTML] Identification of potential antivirals against SARS-CoV-2 using virtual screening method

MR Rahman, A Banik, IM Chowdhury, EH Sajib… - Informatics in medicine …, 2021 - Elsevier
… drugs which target essential proteins of SARS-CoV-2, such as … Our present research focused
on virtual screening of a … were screened against the promising targets, namely SARS-CoV

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
… of Sars-CoV-2 and using this information to infer the possible functional differences and
similarities with the related SARS coronavirus, Sars-CoV-2 … SARS (SARS- Cov), bat coronavirus (…

A novel virtual screening procedure identifies Pralatrexate as inhibitor of SARS-CoV-2 RdRp and it reduces viral replication in vitro

H Zhang, Y Yang, J Li, M Wang… - PLoS computational …, 2020 - journals.plos.org
… Our screening have successfully … 2019-nCoV in vitro with EC50 values of 0.008μM. This
work demonstrated the feasibility of accurate virtual drug screening for inhibitors of SARS-CoV-2 …

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

A Jimenez-Alberto, RM Ribas-Aparicio… - … biology and chemistry, 2020 - Elsevier
… protease (Mpro) of SARS-Cov-2 were identified through a docking-assisted virtual screening
procedure. A total of 4384 drugs, all approved for human use, were screened against three …

SARSCoV protease inhibitors design using virtual screening method from natural products libraries

B Liu, J Zhou - Journal of computational chemistry, 2005 - Wiley Online Library
… of potent SARS-CoV protease inhibitors through virtual screening. Before the procedure,
the … The results were analyzed by statistic methods to eliminate the bias in target-based …

SARSCoV‐2 and SARSCoV: Virtual screening of potential inhibitors targeting RNA‐dependent RNA polymerase activity (NSP12)

Z Ruan, C Liu, Y Guo, Z He, X Huang… - Journal of medical …, 2021 - Wiley Online Library
SARS-CoV, NSP12-NSP7 interface model, and NSP12-NSP8 interface model were established
for virtual screening … energy calculations based on virtual screening and docking scores. …

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
SARS-CoV inhibitors have been identified as the top hits for SARS-CoV-2 in our docking
based virtual screening and … The docking-based virtual screening of three different data set (i) …

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
… enzyme of SARS-CoV [50]. This finding provides a validation for the virtual screening method
… kinase inhibitors were identified by our screening approach against 3CL pro . In addition to …

Haste makes waste: a critical review of docking‐based virtual screening in drug repurposing for SARSCoV‐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 …