ArticleACS omega2023
Therapeutic Potential of Antiviral Peptides against the NS2B/NS3 Protease of Zika Virus.
Article in ACS omega, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed, 15 citations in OpenAlex.
- Bicyclic temporin L peptide inhibitors targeting the SARS-CoV-2 main protease: design, synthesis,RSC medicinal chemistry · 2025Article
- Structure-Guided Temporin L Analogs Development to Inhibit the Main Protease of SARS-CoV‑2.ACS medicinal chemistry letters · 2025Article
- Novel Thiazolidinedione Derivatives as Potential ZIKV Antiviral Inhibitors.Microorganisms · 2025Article
- iDNS3IP: Identification and Characterization of HCV NS3 Protease Inhibitory Peptides.International journal of molecular sciences · 2025Article
- Computational analysis of antimicrobial peptides targeting key receptors in infection-related cardiovascular diseases: molecular docking and dynamics insights.Scientific reports · 2025Article
- Computational investigation of antiviral peptide interactions with Mpox DNA polymerase.In silico pharmacology · 2025Article
- Structure-Guided Antiviral Peptides Identification Targeting the HIV-1 Integrase.ACS physical chemistry Au · 2024Article
- Employing Machine Learning-Based QSAR for Targeting Zika Virus NS3 Protease: Molecular Insights and Inhibitor Discovery.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Exploring the therapeutic potential of DV-B-120 as an inhibitor of dengue virus infection.Journal of virology · 2024Article
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Corrections and comments
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Authors and funding
11 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The NS2B/NS3 protease is highly conserved among various proteases of the Zika virus, making it an important therapeutic target for developing broad-spectrum antiviral drugs. The NS2B/NS3 protease is a crucial enzyme in the replication cycle of Zika virus and plays a significant role in viral maturation and assembly. Inhibiting the activity of this protease can potentially prevent viral replication, making it an attractive target for developing therapies against Zika virus infection. This work screens 429 antiviral peptides in comparison with substrate peptide against the NS2B/NS3 of Zika virus using molecular docking and molecular dynamics (MD) simulation. Based on the docking screening, MD simulation conducted for the best four peptides including AVP0239, AVP0642, AVP0660, and AVP2044, could be effective against NS2B/NS3. These results were compared with the control substrate peptide. Further analysis indicates that AVP0642 and AVP2044 are the most promising candidates. The interaction analysis showed that the catalytic site residues including His51, Asp75, Ser135 and other non-catalytic residues such as Asp129, Asp83, and Asp79 contribute substantial interactions. Hydrogen bonds (41%) and hydrophobic interactions (33%) are observed as the prominent non-covalent interaction prompting the peptide-protein complex formation. Furthermore, the structure-activity relationship (SAR) illustrates that positively charged (Lys, Arg) residues in the peptides dominate the interactions. This study provides the basis for developing novel peptide-based protease inhibitors for Zika virus.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.