[HTML][HTML] Probing allosteric communication with combined molecular dynamics simulations and network analysis

M Bernetti, S Bosio, V Bresciani, F Falchi… - Current Opinion in …, 2024 - Elsevier
Understanding the allosteric mechanisms within biomolecules involved in diseases is of
paramount importance for drug discovery. Indeed, characterizing communication pathways …

Advances in computational methods to discover new NS2B-NS3 inhibitors useful against dengue and zika viruses

IJ dos Santos Nascimento… - Current Topics in …, 2022 - benthamdirect.com
The Flaviviridae virus family consists of the genera Hepacivirus, Pestivirus, and Flavivirus,
with approximately 70 viral types that use arthropods as vectors. Among these diseases …

Aminopyrimidine derivatives as multiflavivirus antiviral compounds identified from a consensus virtual screening approach

MSM Serafim, T Kronenberger… - Journal of Chemical …, 2024 - ACS Publications
Around three billion people are at risk of infection by the dengue virus (DENV) and
potentially other flaviviruses. Worldwide outbreaks of DENV, Zika virus (ZIKV), and yellow …

Advances in drug discovery of flavivirus NS2B-NS3pro serine protease inhibitors for the treatment of Dengue, Zika, and West Nile viruses

EE João, JR Lopes, BFR Guedes… - Bioorganic …, 2024 - Elsevier
Flaviviruses are vector-borne RNA viruses that seriously threaten global public health due to
their high transmission index in humans, mainly in endemic areas. They spread infectious …

Functional loop dynamics and characterization of the inactive state of the NS2B-NS3 dengue protease due to allosteric inhibitor binding

NA Jonniya, P Kar - Journal of Chemical Information and …, 2022 - ACS Publications
Dengue virus, a flavivirus that causes dengue shock syndrome and dengue hemorrhagic
fever, is currently prevalent worldwide. A two-component protease (NS2B-NS3) is essential …

[HTML][HTML] Orthoflaviviral Inhibitors in Clinical Trials, Preclinical In Vivo Efficacy Targeting NS2B-NS3 and Cellular Antiviral Activity via Competitive Protease Inhibition

L Cavina, MJ Bouma, D Gironés, MC Feiters - Molecules, 2024 - mdpi.com
Orthoflaviviruses, including zika (ZIKV), West Nile (WNV), and dengue (DENV) virus, induce
severely debilitating infections and contribute significantly to the global disease burden, yet …

Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors

X Ni, RB Richardson, AS Godoy, MP Ferla, C Kikawa… - bioRxiv, 2024 - biorxiv.org
The Zika viral protease NS2B-NS3 is essential for the cleavage of viral polyprotein precursor
into individual structural and non-structural (NS) proteins and is therefore an attractive drug …

In silico validation of allosteric inhibitors targeting Zika virus NS2B–NS3 protease

YT Wang, YC Hsieh, TY Wu - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
The Zika virus (ZIKV), a member of the Flaviviridae family, poses a major threat to human
health because of the lack of effective antiviral drugs. Although the NS2B–NS3 protease of …

Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors

F von Delft, X Ni, R Richardson, A Godoy, M Ferla… - 2025 - researchsquare.com
The Zika viral protease NS2B-NS3 is essential for the cleavage of viral polyprotein precursor
into individual structural and non-structural (NS) proteins and is therefore an attractive drug …