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In pursuit of novel, low-toxicity therapeutics, this study isolated Atractylenolide III from the marine coral\n                    <jats:italic>Tubipora musica<\/jats:italic>\n                    and demonstrated measurable, dose-dependent cytotoxic activity against HepG2 liver cancer cells, achieving an IC\n                    <jats:sub>50<\/jats:sub>\n                    value of 15.50\u00a0\u00b5g\/mL and reducing cell viability to 25.0% at 25\u00a0\u00b5g\/mL. To investigate potential molecular targets and propose hypothetical mechanism pathways, we employed a multi-layered computational strategy. Molecular docking across 76 cancer-associated proteins identified a strong binding affinity (-9.6\u00a0kcal\/mol) with CD1b (PDB ID: 1GZP), a T-cell surface glycoprotein key to lipid antigen presentation and tumor immunology. Short-term molecular dynamics (MD) simulations were conducted to provide a preliminary structural-viability filter for this complex under physiological conditions. Pharmacophore modeling expanded the screening to 1,513 structurally related compounds, pinpointing ZINC64701878 as a superior candidate with enhanced binding affinity (-12.7\u00a0kcal\/mol). Density functional theory (DFT) calculations supported its high reactivity, and pharmacokinetic profiling suggested favorable drug-likeness. Together, these findings propose a theoretical framework for marine-derived compounds as potential leads for HCC therapy. While the cytotoxicity assay provides initial phenotypic support, the primary contribution of this study lies in establishing a predictive computational-experimental framework to guide future in vivo and mechanistic investigations.\n                  <\/jats:p>","DOI":"10.1038\/s41598-026-68577-5","type":"journal-article","created":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T09:14:41Z","timestamp":1788945281000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Integrated experimental and computational evaluation of atractylenolide III from Tubipora musica for anticancer lead identification"],"prefix":"10.1038","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7093-2426","authenticated-orcid":false,"given":"Hamada A. 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