{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T03:21:44Z","timestamp":1788837704944,"version":"build-2803163510"},"reference-count":59,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2026,3,2]],"date-time":"2026-03-02T00:00:00Z","timestamp":1772409600000},"content-version":"vor","delay-in-days":1,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,3,1]],"date-time":"2026-03-01T00:00:00Z","timestamp":1772323200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2026,3]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Breast cancer remains one of the leading causes of cancer\u2010related mortality in women, emphasizing the urgent need for safer and more effective therapeutic agents. Natural phytochemicals, due to their structural diversity and pharmacological potential, are increasingly recognized as promising candidates in anticancer research. In this study, the anticancer activity of the n\u2010hexane\u00a0extract from\n                    <jats:italic>Gmelina arborea<\/jats:italic>\n                    leaves was evaluated through a multidisciplinary approach involving LC\u2010MS\/MS analysis, molecular docking, molecular dynamics (MD) simulation, and in vitro cytotoxicity assays. LC\u2010MS\/MS profiling identified 83 phytochemicals based on accurate mass measurements and fragmentation patterns. Among them, hesperetin\u20103\u2032,5,7\u2010tri\u2010glucuronide, emerged as a key compound due to its potential interaction with the epidermal growth factor receptor (EGFR). Molecular docking studies using EGFR crystal structures (1M17 and 1IVO) revealed strong binding affinities of \u20139.122 and \u22127.246\u00a0kJ\/mol, respectively. MD simulations further validated the complex stability for compound 77. Additionally, the extract demonstrated cytotoxic activity against MCF\u20107, HepG2, and HEK\u2010293 cell lines, with the strongest activity observed in MCF\u20107 breast cancer cells. These findings were further supported with a clonogenic assay on MCF\u20107 cells using IC\n                    <jats:sub>50<\/jats:sub>\n                    concentration. Overall, the findings highlight\n                    <jats:italic>Gmelina arborea<\/jats:italic>\n                    as a promising source of anticancer agents.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202501930","type":"journal-article","created":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T08:24:50Z","timestamp":1772958290000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Phytoconstituents of\n                    <i>Gmelina Arborea<\/i>\n                    as Potential Breast Cancer Inhibitors: LC\u2010MS\/MS, Docking, MD Simulations, and In Vitro Evaluation"],"prefix":"10.1002","volume":"23","author":[{"given":"Dharipally","family":"Harini","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Analysis National Institute of Pharmaceutical Education and Research (NIPER)  Hyderabad Telangana India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"H. M. Chandra","family":"Mouli","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Analysis National Institute of Pharmaceutical Education and Research (NIPER)  Hyderabad Telangana India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Preethi K.","family":"Raman","sequence":"additional","affiliation":[{"name":"Department of Biological Sciences National Institute of Pharmaceutical Education and Research (NIPER)  Hyderabad Telangana India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nivedita","family":"Singh","sequence":"additional","affiliation":[{"name":"Department of Dravyaguna Faculty of Ayurveda Institute of Medical Sciences Banaras Hindu University  Varanasi Uttar Pradesh India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shambhavi","family":"Shreya","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Analysis National Institute of Pharmaceutical Education and Research (NIPER)  Hyderabad Telangana India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rahul","family":"Khemchandani","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Analysis National Institute of Pharmaceutical Education and Research (NIPER)  Hyderabad Telangana India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nadeem","family":"Shaikh","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Analysis National Institute of Pharmaceutical Education and Research (NIPER)  Hyderabad Telangana India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chandraiah","family":"Godugu","sequence":"additional","affiliation":[{"name":"Department of Biological Sciences National Institute of Pharmaceutical Education and Research (NIPER)  Hyderabad Telangana India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6389-5994","authenticated-orcid":false,"given":"Gananadhamu","family":"Samanthula","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Analysis National Institute of Pharmaceutical Education and Research (NIPER)  Hyderabad Telangana India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,3,2]]},"reference":[{"key":"e_1_2_11_2_1","doi-asserted-by":"publisher","DOI":"10.18632\/oncotarget.15268"},{"key":"e_1_2_11_3_1","doi-asserted-by":"publisher","DOI":"10.1111\/cge.13900"},{"key":"e_1_2_11_4_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2015.00283"},{"key":"e_1_2_11_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/sigtrans.2016.42"},{"key":"e_1_2_11_6_1","doi-asserted-by":"publisher","DOI":"10.1023\/A:1008209720526"},{"key":"e_1_2_11_7_1","doi-asserted-by":"publisher","DOI":"10.4048\/jbc.2017.20.2.150"},{"key":"e_1_2_11_8_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10549\u2010012\u20102289\u20109"},{"key":"e_1_2_11_9_1","doi-asserted-by":"publisher","DOI":"10.1080\/17568919.2025.2467616"},{"key":"e_1_2_11_10_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11101\u2010019\u201009628\u2010w"},{"key":"e_1_2_11_11_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep22419"},{"key":"e_1_2_11_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apjtb.2017.10.016"},{"key":"e_1_2_11_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.fct.2010.04.039"},{"key":"e_1_2_11_14_1","doi-asserted-by":"publisher","DOI":"10.7150\/thno.14694"},{"key":"e_1_2_11_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.3c02091"},{"key":"e_1_2_11_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2008.06.008"},{"key":"e_1_2_11_17_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598\u2010021\u201004025\u2010w"},{"key":"e_1_2_11_18_1","doi-asserted-by":"publisher","DOI":"10.2147\/IJN.S335848"},{"issue":"5","key":"e_1_2_11_19_1","first-page":"198","article-title":"Cardioprotective Antioxidant Activities and Phytochemical Analysis by GC\u2010MS of Gmelina Arborea (GA) in Doxorubicin\u2010Induced Myocardial Necrosis in Albino Rats","volume":"1","author":"Vijay T.","year":"2011","journal-title":"Journal of Applied Pharmaceutical Science"},{"issue":"6","key":"e_1_2_11_20_1","first-page":"355","article-title":"In Vitro Antimicrobial Activity of Crude Leaf and Stem Bark Extracts of Gmelina Arborea (Roxb) Against some Pathogenic Species of Enterobacteriaceae","volume":"4","author":"El\u2010Mahmood A.","year":"2010","journal-title":"African Journal of Pharmacy and Pharmacology"},{"key":"e_1_2_11_21_1","doi-asserted-by":"publisher","DOI":"10.4103\/0975\u20109476.118697"},{"key":"e_1_2_11_22_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10086\u2010008\u20100983\u20103"},{"key":"e_1_2_11_23_1","first-page":"185","article-title":"Anti\u2010Pyretic Activities of Gmelina Arborea Roxb. 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