Molecular dynamics simulations of the flexibility and inhibition of SARS-CoV-2 NSP 13 helicase

BA Raubenolt, NN Islam, CM Summa… - Journal of Molecular …, 2022 - Elsevier
The helicase protein of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-
2) is both a good potential drug target and very flexible. The flexibility, and therefore its …

[HTML][HTML] Computational Study of Helicase from SARS-CoV-2 in RNA-Free and Engaged Form

F Di Matteo, G Frumenzio, B Chandramouli… - International Journal of …, 2022 - mdpi.com
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent of
the pandemic that broke out in 2020 and continues to be the cause of massive global …

[HTML][HTML] Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design

D Berta, M Badaoui, SA Martino, PJ Buigues… - Chemical …, 2021 - pubs.rsc.org
The RNA helicase (non-structural protein 13, NSP13) of SARS-CoV-2 is essential for viral
replication, and it is highly conserved among the coronaviridae family, thus a prominent drug …

Discovery of COVID-19 inhibitors targeting the SARS-CoV-2 Nsp13 helicase

MA White, W Lin, X Cheng - The journal of physical chemistry …, 2020 - ACS Publications
The raging COVID-19 pandemic caused by SARS-CoV-2 has infected tens of millions of
people and killed several hundred thousand patients worldwide. Currently, there are no …

Toward wide-spectrum antivirals against coronaviruses: Molecular characterization of SARS-CoV-2 NSP13 helicase inhibitors

GR Perez-Lemus, CA Menéndez, W Alvarado… - Science …, 2022 - science.org
To date, effective therapeutic treatments that confer strong attenuation against coronaviruses
(CoVs) remain elusive. Among potential drug targets, the helicase of CoVs is attractive due …

Identification of Potential Inhibitors of the SARS‐CoV‐2 NSP13 Helicase via Structure‐Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical …

G Di Paco, M Macchiagodena, P Procacci - ChemMedChem, 2024 - Wiley Online Library
We have assembled a computational pipeline based on virtual screening, docking
techniques, and nonequilibrium molecular dynamics simulations, with the goal of identifying …

[HTML][HTML] Potential phytochemical inhibitors of SARS-CoV-2 helicase Nsp13: A molecular docking and dynamic simulation study

RP Vivek-Ananth, S Krishnaswamy, A Samal - Molecular diversity, 2022 - Springer
Abstract The SARS-CoV-2 helicase Nsp13 is a promising target for developing anti-COVID
drugs. In the present study, we have identified potential natural product inhibitors of SARS …

Discovering potential inhibitors against SARS-CoV-2 by targeting Nsp13 Helicase

R Nandi, D Bhowmik, R Srivastava… - Journal of …, 2022 - Taylor & Francis
The rise in the incidence of COVID-19 as a result of SARS-CoV-2 infection has threatened
public health globally. Till now, there have been no proper prophylactics available to fight …

[HTML][HTML] Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase

JA Newman, A Douangamath, S Yadzani… - Nature …, 2021 - nature.com
There is currently a lack of effective drugs to treat people infected with SARS-CoV-2, the
cause of the global COVID-19 pandemic. The SARS-CoV-2 Non-structural protein 13 …

[HTML][HTML] In Silico Binding of 2-Aminocyclobutanones to SARS-CoV-2 Nsp13 Helicase and Demonstration of Antiviral Activity

TSH Mohammad, Y Gupta, CT Reidl… - International journal of …, 2023 - mdpi.com
The landscape of viral strains and lineages of SARS-CoV-2 keeps changing and is currently
dominated by Delta and Omicron variants. Members of the latest Omicron variants, including …