ArticleBMC chemistry2019
Molecular docking and simulation of Zika virus NS3 helicase.
Article in BMC chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 26 citations in OpenAlex.
- Enhancement of simeprevir and sofosbuvir anti-ZIKV activity by iNOS-derived NO in vitroFIRST REVIEW ROUND - REVIEWERS' COMMENTSREVIEWERS' COMMENTS.Memorias do Instituto Oswaldo Cruz · 2026Article
- Different receptor models show differences in ligand binding strength and location: a computational drug screening for the tick-borne encephalitis virus.Molecular diversity · 2025Article
- Antiviral activity of eicosapentaenoic acid against zika virus and other enveloped viruses.Frontiers in pharmacology · 2025Article
- Replication properties of a contemporary Zika virus from West Africa.PLoS neglected tropical diseases · 2024Article
- Insight into the Hantaan virus RNA-dependent RNA polymerase inhibition using in-silico approaches.Molecular diversity · 2023Article
- Alkaloids as potential antivirals. A comprehensive review.Natural products and bioprospecting · 2023Review
- Molecular dynamics simulations of the flexibility and inhibition of SARS-CoV-2 NSP 13 helicase.Journal of molecular graphics & modelling · 2022Article
- Ellagic Acid as a Potential Inhibitor against the Nonstructural Protein NS3 Helicase of Zika Virus: A Molecular Modelling Study.BioMed research international · 2022Article
- Computational Study of SARS-CoV-2 RNA Dependent RNA Polymerase Allosteric Site Inhibition.Molecules (Basel, Switzerland) · 2021Article
- Antiviral activities of flavonoids.Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie · 2021Review
- Octahedral Trifluoromagnesate, an Anomalous Metal Fluoride Species, Stabilizes the Transition State in a Biological Motor.ACS catalysis · 2021Article
Corrections and comments
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Authors and funding
8 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The Zika virus (ZIKV) has gained attention for the last few years due to the congenital microcephaly and Guillain-Barre Syndrome that resulted in humans. The non-structural protein-3 (NS3) helicase of ZIKV play an important role in viral RNA replication. In this article, we performed hundred nanosecond molecular dynamics simulation and molecular docking of the NS3 helicase of ZIKV with 1,4-benzothiazine derivatives. The root mean square deviation (RMSD) analyses showed the stability of the NS3 helicase. The simulation showed that the flexible and rigid domains of the protein play a crucial role during the RNA replication process. All such domains with ligand binding pockets can be targeted for drug design. The molecular docking showed that the strong hydrogen bonding and arene-cation interactions are responsible for the binding between NS3 and 1,4-benzothiazine derivatives, which provides a new dimension for potent drug design for ZIKV.
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