ArticlePloS one2025
Computational insights into flavonoids inhibition of dengue virus envelope protein: ADMET profiling, molecular docking, dynamics, PCA, and end-state free energy calculations.
Article in PloS one, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Multi-Target Mechanisms of Moroccan Aphrodisiac Plants: An Integrative Computational and Phytochemical Investigation.Food science & nutrition · 2026Article
- Antioxidant, antibacterial, in vitro, and in silico α-glucosidase inhibition activities and chemical profiling of Usnea cornuta Korb.PloS one · 2026Article
- Naringenin restores neuronal membrane electro-biophysical homeostasis: insights from EIS circuit modeling and molecular dynamics.Frontiers in medicine · 2026Article
- Biochemical and antidiabetic properties of Elaeocarpus angustifolius Blume: In vitro, In vivo, and In silico insights.PloS one · 2026Article
- In Vitro and In Silico Analyses Explore the Role of Flavonoid Classes in the Antiviral Activity of Plant Extracts Against the Dengue Virus.Molecules (Basel, Switzerland) · 2025Article
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7 authors.
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Abstract
Dengue virus is a critical worldwide health concern, and efforts to identify useful antiviral drugs remain imperative. This study utilized computational techniques to investigate the flavonoids as a potential inhibitor of the dengue virus envelope protein (PDB ID: 1OKE). 33 flavonoids were docked among them, 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S, 3R, 4S, 5S, 6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (FLA1) showed the best binding affinity of -9.1 kcal/mol towards the E protein. Molecular dynamics simulations (100 ns) were carried out to analyze the stability and interaction of protein-ligand complexes, including parameters such as RMSD (FLA1 of 2.36 ± 0.43 Å), RMSF, Rg, SASA, hydrogen bonding, and RDF. In addition, PCA and DCCM analysis exposed considerable conformational differences and residue correlations favoring FLA1 stability. The binding free energy calculations using the MM/PBSA methodology confirmed the strong binding (-29.1 ± 5.83 kcal/mol) of FLA1 to the target protein. ADMET profiling also revealed good pharmacokinetic properties. These findings suggest FLA1 is a possible inhibitor of the dengue virus and a promising drug candidate for the development of antiviral drugs in the future.
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