{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T14:39:13Z","timestamp":1787841553250,"version":"build-2784847793"},"reference-count":0,"publisher":"Ovid Technologies (Wolters Kluwer Health)","license":[{"start":{"date-parts":[[2025,10,16]],"date-time":"2025-10-16T00:00:00Z","timestamp":1760572800000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-sa\/4.0"}],"content-domain":{"domain":["lww.com","ovid.com"],"crossmark-restriction":true},"short-container-title":[],"abstract":"<jats:sec>\n                    <jats:title>Background &amp; objectives:<\/jats:title>\n                    <jats:p>\n                      Dengue virus (DENV), a\n                      <jats:italic toggle=\"yes\">Flaviviridae<\/jats:italic>\n                      member, poses a global health challenge due to the absence of effective antiviral therapies. The viral nonstructural protein 5 (NS5), responsible for RNA synthesis and methylation, is a validated drug target. This study aimed to identify potential chalcone-based inhibitors of the NS5 methyltransferase domain.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods:<\/jats:title>\n                    <jats:p>Forty chalcone derivatives from the PubChem database were docked against the NS5 methyltransferase domain (PDB ID: 6KR2). The top six compounds were evaluated for drug-likeness (SwissADME) and toxicity (ProTox-II). Electronic properties were assessed using Density Functional Theory (DFT).<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results:<\/jats:title>\n                    <jats:p>Six chalcones showed better binding affinities (\u2265\u20137.0 kcal\/mol) than the reference ligand S-adenosylhomocysteine (SAH, \u20136.2 kcal\/mol), interacting effectively with the SAM-binding pocket. BL-1 had the strongest docking score (\u20137.8 kcal\/mol) but showed toxicity concerns. BL-3 emerged as the most promising, with strong binding (\u20137.4 kcal\/mol), excellent drug-likeness, low toxicity, and good synthetic accessibility. DFT analysis revealed that BL-4 had the lowest energy gap (\u0394E = 3.59 eV), indicating high reactivity, while BL-3 had a stable HOMO (\u20136.45 eV) and a moderate energy gap (\u0394E = 4.22 eV), suggesting a favorable balance of reactivity and stability.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Interpretation &amp; conclusion:<\/jats:title>\n                    <jats:p>BL-3 shows strong potential as an NS5 methyltransferase inhibitor due to its optimal binding, safety profile, and electronic properties. It is recommended for further lead optimization and experimental validation as a candidate anti-DENV agent.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.4103\/jvbd.jvbd_187_25","type":"journal-article","created":{"date-parts":[[2025,10,17]],"date-time":"2025-10-17T06:00:37Z","timestamp":1760680837000},"update-policy":"https:\/\/doi.org\/10.1097\/lww.0000000000001000","source":"Crossref","is-referenced-by-count":1,"title":["Unlocking the Antiviral Potential of Chalcones: A Computational Approach against Dengue Virus NS5 Protein"],"prefix":"10.4103","author":[{"given":"Bill Akponanabofa","family":"Ekolama","sequence":"first","affiliation":[{"name":"Department of Chemical Sciences, University of Africa, Toru-Orua, Bayelsa State, Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Louis Odinakaose","family":"Ezediuno","sequence":"additional","affiliation":[{"name":"Department of Biological Sciences, University of Africa, Toru-Orua, Bayelsa State, Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Belema Tamunokuro","family":"George","sequence":"additional","affiliation":[{"name":"Department of Chemical Sciences, University of Africa, Toru-Orua, Bayelsa State, Nigeria"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"276","published-online":{"date-parts":[[2025,10,16]]},"container-title":["Journal of Vector Borne Diseases"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.ovid.com\/10.4103\/jvbd.jvbd_187_25","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T14:00:08Z","timestamp":1787839208000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.ovid.com\/10.4103\/jvbd.jvbd_187_25"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,16]]},"references-count":0,"URL":"https:\/\/doi.org\/10.4103\/jvbd.jvbd_187_25","relation":{},"ISSN":["0972-9062"],"issn-type":[{"value":"0972-9062","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,10,16]]},"assertion":[{"value":"2025-07-07","name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-09-23","name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}}]}}