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October 3, 2025Scientific ReportsOpen Access

Structural and energetic basis of marine phytochemicals as dengue NS1 protein inhibitors

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Authors

SSSanjida Mahjabin SanjuEKEnamul KabirMHMd Ifteker Hossain

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Overview

In silico evaluation shows several marine phytochemicals can inhibit NS1 protein in dengue, suggesting potential treatment options.

Key Points

  • CID 11,500,585 from Rhodomela confervoides showed exceptional NS1 protein binding affinity, indicating its potential as a dengue antiviral.
  • Molecular docking confirmed strong hydrophobic interactions with NS1 protein, particularly at ILE93 and ILE218 sites.
  • Toxicity profiling revealed excellent ADME profiles for tested compounds, underscoring their clinical relevance for dengue treatment.
  • Molecular dynamics simulations over 200 ns and MM-GBSA calculations demonstrated the stability of complexed proteins and ligands.

Cite This Study

Sanju et al. (2025) studied this question.

synapsesocial.com/papers/68dfe93cdaa1363beb049ff0https://doi.org/10.1038/s41598-025-15030-8
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Also Consider

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  1. 1High‐Throughput Virtual Screening of Phytochemicals From Indian Medicinal Plants for the Identification of Potential Inhibitors Against NS2B‐NS3 Protease of Dengue Virus2026
  2. 2An In-Silico Investigation of Marine Natural Products as Potential Inhibitors Against Non-Structural Protein 1 From Dengue Virus 22025
  3. 3Identification of Antiviral Phytocompounds as Potential Anti‐Dengue Agents against DENV NS2B/NS3 Protease: An Integrated Molecular Modelling and Dynamics Approach2024 · 6 citations
  4. 4In silico exploration of potent flavonoids for dengue therapeutics2024
  5. 5Conformational dynamics and binding free energy analyses unveil a stable flavonoid inhibitor of dengue virus NS5 polymerase2026 · 4 citations