{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T02:53:00Z","timestamp":1792119180582,"version":"4.4.0"},"reference-count":60,"publisher":"Public Library of Science (PLoS)","issue":"7","license":[{"start":{"date-parts":[[2025,7,9]],"date-time":"2025-07-09T00:00:00Z","timestamp":1752019200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS One"],"abstract":"<jats:p>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 \u02d79.1 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\u2009\u00b1\u20090.43 \u212b), 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 (\u02d729.1\u2009\u00b1\u20095.83 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.<\/jats:p>","DOI":"10.1371\/journal.pone.0327862","type":"journal-article","created":{"date-parts":[[2025,7,9]],"date-time":"2025-07-09T17:33:06Z","timestamp":1752082386000},"page":"e0327862","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":13,"title":["Computational insights into flavonoids inhibition of dengue virus envelope protein: ADMET profiling, molecular docking, dynamics, PCA, and end-state free energy 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