Identification of novel inhibitors of dengue viral NS5 RNA-dependent RNA polymerase through molecular docking, biological activity evaluation and molecular dynamics simulations Article Swipe
Keli Zong
,
Chaochun Wei
,
Wei Li
,
Cong Wang
,
Jian Ruan
,
Xiaojing Liu
,
Susu Zhang
,
Hong Yan
,
Ruiyuan Cao
,
Xingzhou Li
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1080/14756366.2025.2463006
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1080/14756366.2025.2463006
The DENV-NS5 RNA-dependent RNA polymerase (RdRp) is essential for viral replication, and one of the targets of anti-virus. In this study, the Uni-VSW module was used to virtual screen 1.6 million compounds in the ChemDiv and TargetMol (USA) database, 27 candidates were obtained. Thereby 23 candidates were selected based on their binding free energies by 50 ns MD simulations. The biological activity of the candidates and the reference compounds (BCX4430 and Compound 27) were evaluated on their IC50 values against DENV-NGC, CC50 values, and selectivity index. Among these, the IC50 values of D1 and D8 were 13.06 ± 1.17 μM and 14.79 ± 7.76 μM, respectively, which were better than that of Compound 27 (IC50 =19.67 ± 1.12 μM). The comprehensive MD simulations were performed on the candidates to assess the stability behaviour and binding mechanisms. The density functional theory (DFT) analysis was also conducted to explore the structural and electronic properties.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1080/14756366.2025.2463006
- OA Status
- gold
- Cited By
- 3
- References
- 25
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4407410373
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4407410373Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1080/14756366.2025.2463006Digital Object Identifier
- Title
-
Identification of novel inhibitors of dengue viral NS5 RNA-dependent RNA polymerase through molecular docking, biological activity evaluation and molecular dynamics simulationsWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2025Year of publication
- Publication date
-
2025-02-12Full publication date if available
- Authors
-
Keli Zong, Chaochun Wei, Wei Li, Cong Wang, Jian Ruan, Xiaojing Liu, Susu Zhang, Hong Yan, Ruiyuan Cao, Xingzhou LiList of authors in order
- Landing page
-
https://doi.org/10.1080/14756366.2025.2463006Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://doi.org/10.1080/14756366.2025.2463006Direct OA link when available
- Concepts
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Dengue fever, Dengue virus, Polymerase, RNA, Docking (animal), Molecular dynamics, Computational biology, RNA-dependent RNA polymerase, Chemistry, Identification (biology), Biology, Virology, Enzyme, Biochemistry, Computational chemistry, Gene, Medicine, Nursing, BotanyTop concepts (fields/topics) attached by OpenAlex
- Cited by
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3Total citation count in OpenAlex
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2025: 3Per-year citation counts (last 5 years)
- References (count)
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25Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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| cited_by_percentile_year.min | 96 |
| corresponding_author_ids | https://openalex.org/A5073913486, https://openalex.org/A5112978563, https://openalex.org/A5060725492 |
| countries_distinct_count | 1 |
| institutions_distinct_count | 10 |
| corresponding_institution_ids | https://openalex.org/I37796252 |
| citation_normalized_percentile.value | 0.970567 |
| citation_normalized_percentile.is_in_top_1_percent | True |
| citation_normalized_percentile.is_in_top_10_percent | True |