ArticleBMC infectious diseases2024
In silico homology modeling of dengue virus non-structural 4B (NS4B) protein and its molecular docking studies using triterpenoids.
Article in BMC infectious diseases, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8 citing papers in PubMed.
- Computational Modeling and MM-PBSA-Based Molecular Dynamics Investigation of Unexplored tRNA Isoleucine Lysidine Synthetase from Mycobacterium tuberculosis with Hyperbranched Amoxicilloyl-Poly-L-Lysine.Journal of molecular modeling · 2026Article
- A chimeric trivalent Echovirus vaccine designed by loop substitution elicits cross-neutralizing immunity against serotypes 11, 18, and 30.Journal of virology · 2026Article
- AnCurrent drug targets · 2026Article
- Computer-aided drug discovery: historical foundations, practical AI tools, and emerging ethical considerations.Frontiers in pharmacology · 2026Review
- DynamicAmerican journal of respiratory and critical care medicine · 2025Observational
- New strategies to enhance the efficiency and precision of drug discovery.Frontiers in pharmacology · 2025Review
- QSPR graph model to explore physicochemical properties of potential antiviral drugs of dengue disease through novel coloring-based topological indices.Frontiers in chemistry · 2025Article
- Three new xanthones and other anti-inflammatory components from the aerial parts of Hypericum beanii.Archives of pharmacal research · 2025Article
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9 authors.
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Abstract
backgroundDengue fever has become a significant worldwide health concern, because of its high morbidity rate and the potential for an increase in mortality rates due to lack of adequate treatment. There is an immediate need for the development of effective medication for dengue fever.
methodsHomology modeling of dengue virus (DENV) non-structural 4B (NS4B) protein was performed by SWISS-MODEL to predict the 3D structure of the protein. Structure validation was conducted using PROSA, PROCHECK, Ramachandran plot, and VERIFY-3D. MOE software was used to find out the in-Silico inhibitory potential of the five triterpenoids against the DENV-NS4B protein.
resultsThe SWISS-MODEL was employed to predict the three-dimensional protein structure of the NS4B protein. Through molecular docking, it was found that the chosen triterpenoid NS4B protein had a high binding affinity interaction. It was observed that the NS4B protein binding energy for 15-oxoursolic acid, betulinic acid, ursolic acid, lupeol, and 3-o-acetylursolic acid were - 7.18, - 7.02, - 5.71, - 6.67 and - 8.00 kcal/mol, respectively.
conclusionsNS4B protein could be a promising target which showed good interaction with tested triterpenoids which can be developed as a potential antiviral drug for controlling dengue virus pathogenesis by inhibiting viral replication. However, further investigations are necessary to validate and confirm their efficacy.
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