Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening

OV de Oliveira, GB Rocha, AS Paluch… - Journal of Biomolecular …, 2021 - Taylor & Francis
… Likewise, herein we used virtual screening and molecular modeling to study the SARS-CoV-…
In this way, we carried out virtual screening by docking calculations using the S-protein at …

Virtual screening FDA approved drugs against multiple targets of SARSCoV‐2

H Liang, L Zhao, X Gong, M Hu… - Clinical and translational …, 2021 - Wiley Online Library
… Given the fact that PLpro is conserved well between SARS-CoV and SARS-CoV-2, we
inferred its spatial binding information by first aligning its structure with SARS-CoV PLpro with …

Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro)

A Khan, SS Ali, MT Khan, S Saleem, A Ali… - Journal of …, 2021 - Taylor & Francis
… In this study, the protein of SARS-COV-2 (3CLpro, also named 3-chymotrypsin-like
protease) was subjected to drug repurposing and virtual screening for potent drug identification …

High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein

IE Awad, AAAA Abu-Saleh, S Sharma… - Journal of …, 2022 - Taylor & Francis
… In this paper, we discuss a virtual high-throughput screening of known drug databases to
identify lead compounds that could interrupt the viral RBD S 1 -ACE2 interface. We utilized the …

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
… of vaccines against the acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the … the
SARS-Cov-2 main protease (M pro ) by employing a scalable high-throughput virtual screening

[HTML][HTML] Virtual screening of anti-HIV1 compounds against SARS-CoV-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based …

M Nand, P Maiti, T Joshi, S Chandra, V Pande… - Scientific Reports, 2020 - nature.com
… vital molecular target against the SARS-CoV-2. Therefore, in the present study, 1528 anti-HIV1compounds
were screened by sequence alignment between 3CLpro of SARS-CoV-2 and …

[HTML][HTML] Targeting SARS-CoV-2 endoribonuclease: a structure-based virtual screening supported by in vitro analysis

IM Ibrahim, AA Elfiky, MM Fathy, SH Mahmoud… - Scientific reports, 2022 - nature.com
… This work investigates a hierarchical structure-based virtual screening approach targeting
NSP15. … Using a deep learning technique, we screened 823,821 compounds from five different …

Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from …

BK Kumar, n Faheem, KVGC Sekhar… - Journal of …, 2022 - Taylor & Francis
… syndrome coronavirus 2 (SARS-CoV-2) … based virtual screening of the selected natural
product databases followed by Glide molecular docking and dynamics studies against SARS-CoV

[HTML][HTML] Prediction of the SARS-CoV-2 (2019-nCoV) 3C-like protease (3CL pro) structure: virtual screening reveals velpatasvir, ledipasvir, and other drug repurposing …

YW Chen, CPB Yiu, KY Wong - F1000Research, 2020 - ncbi.nlm.nih.gov
SARS-CoV in particular and other pathogenic coronaviruses (eg MERS-CoV, the Middle East
respiratory syndrome coronavirus) … of the SARS-CoV-2 and to carry out virtual screening to …

Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening

J Rubio-Martínez, A Jiménez-Alesanco… - Journal of chemical …, 2021 - ACS Publications
SARS-CoV-2 is a type of coronavirus responsible for the international outbreak of … of a
virtual screening process aimed at identifying antiviral natural product inhibitors of the SARS-CoV-…