{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T21:49:37Z","timestamp":1792100977403,"version":"4.4.0"},"reference-count":77,"publisher":"Public Library of Science (PLoS)","issue":"12","license":[{"start":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T00:00:00Z","timestamp":1765324800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"GSSR","award":["GSSRD-24"],"award-info":[{"award-number":["GSSRD-24"]}]}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS One"],"abstract":"<jats:p>IL1\u03b2, a pro-inflammatory cytokine, is a key mediator in the inflammatory processes linked to endodontic disorders. Studies have shown that IL1\u03b2 production is elevated in symptomatic periapical lesions, highlighting its involvement in inflammation and lesion development. Elevated levels of IL1\u03b2 correlate with larger lesion sizes and increased inflammation in periapical tissues. Given its role in inflammation, IL1\u03b2 represents a potential therapeutic target for endodontic diseases, including the use of IL1\u03b2 inhibitors. The present study used molecular docking and MD simulations to identify small molecule inhibitors of hIL1\u03b2. A small library of 329 plant-derived natural compounds was screened against hIL1\u03b2, the top five hits were selected based on their binding affinity and score and docked with hIL1\u03b2. Molecular docking results showed that Quercetin has the highest binding affinity (\u221210.3 kcal\/mol) and exibits favorable interactions with hIL1\u03b2 compared to the other four hits. Based on these observations, Quercetin was further subjected to MD simulations with hIL1\u03b2. MD trajectories were used to determine the interaction and stability of the hIL1\u03b2-Quercetin complex using various parameters, such as RMSD, RMSF, Rg, SASA, and hydrogen bond count of the apo hIL1\u03b2 and Quercetin-hIL1\u03b2 complex. Consistent RMSD, RMSF, Rg, and SASA values indicated the stability of the complex. Furthermore, hydrogen bond count emphasized the Quercetin\u2019s role as a non-disruptive binder. Moreover, secondary structure analysis, PCA, and calculations of Gibbs free energy revealed minimal structural changes and highlighted the stable conformational state of hIL1\u03b2 upon Quercetin binding, suggesting a stabilizing effect of Quercetin. These observations suggest Quercetin\u2019s potential in the development of new treatments for endodontic diseases, which may lead to improved clinical outcomes and reduced recurrence rates.<\/jats:p>","DOI":"10.1371\/journal.pone.0336841","type":"journal-article","created":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T18:30:36Z","timestamp":1765391436000},"page":"e0336841","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":11,"title":["Molecular docking and MD simulations predicted quercetin as a potent human interleukin-1 beta (hIL1\u03b2) inhibitor for improved endodontic disease management"],"prefix":"10.1371","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9017-9224","authenticated-orcid":true,"given":"Nezar","family":"Boreak","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shroog Ali","family":"Almasoudi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-0070-486X","authenticated-orcid":true,"given":"Abdulelah","family":"Alharbi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mona","family":"Judayba","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shahd","family":"Tahrei","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Atyaf Abu","family":"eishah","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Taghreed Ahmed","family":"Madkhali","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mashael Ali","family":"Hattan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maryam Hassan","family":"Majrashi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huda Ali","family":"Daak","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Amani","family":"Hakami","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"340","published-online":{"date-parts":[[2025,12,10]]},"reference":[{"issue":"4","key":"pone.0336841.ref001","doi-asserted-by":"crossref","first-page":"373","DOI":"10.18683\/germs.2023.1407","article-title":"Dental pathologies of endodontic origin and subsequent bacterial involvement - 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