{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T14:04:19Z","timestamp":1785420259719,"version":"3.56.0"},"reference-count":30,"publisher":"MDPI AG","issue":"14","license":[{"start":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T00:00:00Z","timestamp":1784678400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100005645","name":"Ministry of Education and Training","doi-asserted-by":"publisher","award":["B2024.DNA.06"],"award-info":[{"award-number":["B2024.DNA.06"]}],"id":[{"id":"10.13039\/501100005645","id-type":"DOI","asserted-by":"publisher"}]},{"award":["B2024.DNA.06"],"award-info":[{"award-number":["B2024.DNA.06"]}],"id":[{"id":"https:\/\/ror.org\/00drv3378","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Natural products represent a valuable source of anticancer agents, although their mechanisms of action are often incompletely understood. In this study, we evaluated the cytotoxic effects of the ethyl acetate (EA) fraction derived from Schima superba bark. The EA fraction exhibited selective cytotoxicity against HepG2 and MCF-7 cancer cells, with minimal effects on normal HEK293 cells, and induced apoptosis as evidenced by time- and dose-dependent activation of caspase-3. Phytochemical profiling by UPLC-QTOF-MS\/MS identified 18 major constituents, predominantly phenylethanoid glycosides and triterpenoids. To gain insight into the underlying mechanism, molecular docking, 200 ns molecular dynamics simulations, and MM-PBSA analyses were performed targeting poly (ADP-ribose) polymerase 1 (PARP1) and caspase-3. Among the identified compounds, cistanoside D displayed favorable binding affinity toward both targets, but formed a more stable and energetically favorable complex with PARP1 during molecular dynamics simulations, whereas its interaction with caspase-3 was comparatively weak. These findings suggest that cistanoside D may preferentially interact with PARP1, while the observed activation of caspase-3 is likely associated with downstream apoptotic processes rather than direct enzymatic modulation. This study provides an integrated evaluation of the phytochemical composition and anticancer potential of Schima superba bark extract, and identifies cistanoside D as a promising candidate for further investigation. These results contribute to a better understanding of the molecular basis underlying the bioactivity of this medicinal plant and support its potential as a source of anticancer agents.<\/jats:p>","DOI":"10.3390\/molecules31142550","type":"journal-article","created":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T01:01:28Z","timestamp":1784768488000},"page":"2550","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Phytochemical Characterization and Cytotoxic Potential of the Ethyl Acetate Fraction of Schima superba Bark: An In Vitro and In Silico Investigation"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-1772-277X","authenticated-orcid":false,"given":"Hieu Phu Chi","family":"Truong","sequence":"first","affiliation":[{"name":"Faculty of Pharmacy, School of Medicine and Pharmacy, The University of Danang, Danang City 550000, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hong Khuyen Thi","family":"Pham","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy, School of Medicine and Pharmacy, The University of Danang, Danang City 550000, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thuy Mi Pham","family":"Lam","sequence":"additional","affiliation":[{"name":"Faculty of Physics and Chemistry, University of Education, The University of Danang, Danang City 550000, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tuan Anh","family":"Le","sequence":"additional","affiliation":[{"name":"Mientrung Institute for Scientific Research, Vietnam National Museum of Nature, Vietnam Academy of Science and Technology (VAST), Hue City 530000, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Van Ngo Thai","family":"Bich","sequence":"additional","affiliation":[{"name":"Faculty of Chemical Engineering, University of Science and Technology, The University of Danang, Danang City 550000, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Phu Tran Vinh","family":"Pham","sequence":"additional","affiliation":[{"name":"Biomedical Science Department, VN-UK Institute for Research and Executive Education, The University of Danang, Danang City 550000, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tan Khanh","family":"Nguyen","sequence":"additional","affiliation":[{"name":"Institute for Biocomputation and Physics of Complex Systems, University of Zaragoza, 50018 Zaragoza, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kim Lien Thi","family":"Giang","sequence":"additional","affiliation":[{"name":"Biomedical Science Department, VN-UK Institute for Research and Executive Education, The University of Danang, Danang City 550000, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3061-7952","authenticated-orcid":false,"given":"Manh Hung","family":"Tran","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy, School of Medicine and Pharmacy, The University of Danang, Danang City 550000, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,7,22]]},"reference":[{"key":"ref_1","first-page":"237","article-title":"Global burden of bladder cancer mortality in 2020 and 2040 according to GLOBOCAN estimates","volume":"42","author":"Vignat","year":"2020","journal-title":"World J. 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