{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,12]],"date-time":"2026-09-12T15:14:11Z","timestamp":1789226051023,"version":"build-2803163510"},"reference-count":76,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2025,10,23]],"date-time":"2025-10-23T00:00:00Z","timestamp":1761177600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100010804","name":"Faculty of Medicine, Prince of Songkla University","doi-asserted-by":"publisher","award":["REC. 67-393-38-8"],"award-info":[{"award-number":["REC. 67-393-38-8"]}],"id":[{"id":"10.13039\/501100010804","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010804","name":"Faculty of Medicine, Prince of Songkla University","doi-asserted-by":"publisher","award":["REC. 68-407-38-7"],"award-info":[{"award-number":["REC. 68-407-38-7"]}],"id":[{"id":"10.13039\/501100010804","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Antioxidants"],"abstract":"<jats:p>Cholangiocarcinoma (CCA), an aggressive biliary tract cancer whose prevalence is rising, particularly in Thailand, is marked by elevated oxidative stress driven by chronic inflammation, parasitic infections, and dysregulated redox signaling. This study investigates the anticancer potential of tiliacorinine using a silico approach, including drug-likeness, ADMET, network pharmacology, molecular docking, and dynamics simulations. Tiliacorinine and 216 predicted targets were identified, with 79 overlapping CCA-related genes from GeneCards. GO and KEGG analyses revealed involvement in cell migration, membrane structure, kinase activity, and cancer-associated pathways. Network and PPI analyses identified ten key targets, including SRC, HIF1A, HSP90AA1, NFKB1, MTOR, MMP9, MMP2, PIK3CA, ICAM1, and MAPK1. Tiliacorinine showed the strongest affinity for MTOR (\u221210.78 kcal\/mol, Ki = 12.62 nM), binding at the same site as known inhibitors with superior energy and specificity, supported by hydrogen bonding at ASP950 and hydrophobic interactions. Tiliacorinine also demonstrated strong binding to SRC, MMP9, and MAPK1. Molecular dynamics simulations revealed stable binding of tiliacorinine to MTOR, particularly at residues ASP950, TRP1086, and PHE1087. Comparative analysis with the MTOR\u2013GDC-0980 complex confirmed consistent interaction patterns, reinforcing the structural stability and specificity of tiliacorinine. These results highlight its strong pharmacological potential and support its candidacy as a promising lead compound for cholangiocarcinoma therapy.<\/jats:p>","DOI":"10.3390\/antiox14111273","type":"journal-article","created":{"date-parts":[[2025,10,24]],"date-time":"2025-10-24T00:47:36Z","timestamp":1761266856000},"page":"1273","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Tiliacorinine as a Promising Candidate for Cholangiocarcinoma Therapy via Oxidative Stress Molecule Modulation: A Study Integrating Network Pharmacology, Molecular Docking and Molecular Dynamics Simulation"],"prefix":"10.3390","volume":"14","author":[{"given":"Tavisa","family":"Boonsit","sequence":"first","affiliation":[{"name":"School of Allied Health Sciences, Walailak University, Nakhon Si Thammarat 80161, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3264-1155","authenticated-orcid":false,"given":"Moragot","family":"Chatatikun","sequence":"additional","affiliation":[{"name":"School of Allied Health Sciences, Walailak University, Nakhon Si Thammarat 80161, Thailand"},{"name":"Research Excellence Center for Innovation and Health Products, Walailak University, Nakhon Si Thammarat 80161, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4775-9754","authenticated-orcid":false,"given":"Suphasarang","family":"Sirirattanakul","sequence":"additional","affiliation":[{"name":"School of Allied Health Sciences, Walailak University, Nakhon Si Thammarat 80161, Thailand"},{"name":"Research Excellence Center for Innovation and Health Products, Walailak University, Nakhon Si Thammarat 80161, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nawanwat 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Regulatory Biochemistry, Kitasato University Graduate School of Medical Sciences, Sagamihara 252-0373, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Motoki","family":"Imai","sequence":"additional","affiliation":[{"name":"Research Facility of Regenerative Medicine and Cell Design, School of Allied Health Sciences, Kitasato University, Sagamihara 252-0373, Japan"},{"name":"Department of Molecular Diagnostics, School of Allied Health Sciences, Kitasato University, Sagamihara 252-0373, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9047-7854","authenticated-orcid":false,"given":"Pritsana","family":"Raungrut","sequence":"additional","affiliation":[{"name":"Department of Biomedical Sciences and Biomedical Engineering, Faculty of Medicine, Prince of Songkla University, Songkhla 90110, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8422-2644","authenticated-orcid":false,"given":"Atthaphong","family":"Phongphithakchai","sequence":"additional","affiliation":[{"name":"Nephrology Unit, Division of Internal Medicine, Faculty of Medicine, Prince of Songkla University, Songkhla 90110, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aman","family":"Tedasen","sequence":"additional","affiliation":[{"name":"School of Allied Health Sciences, Walailak University, Nakhon Si Thammarat 80161, Thailand"},{"name":"Research Excellence Center for Innovation and Health Products, Walailak University, Nakhon Si Thammarat 80161, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saowanee","family":"Maungchanburi","sequence":"additional","affiliation":[{"name":"Department of Biomedical Sciences and Biomedical Engineering, Faculty of Medicine, Prince of Songkla University, Songkhla 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