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The genus\n                    <jats:italic>Malcolmia<\/jats:italic>\n                    (Brassicaceae) has received minimal phytochemical investigation, despite the recognized pharmacological potential of Brassicaceae members. Herein,\n                    <jats:italic>Malcolmia grandiflora<\/jats:italic>\n                    Kuntze was investigated through phytochemical and biological examination of its\n                    <jats:italic>n<\/jats:italic>\n                    -hexane and defatted extracts utilizing GC-MS, LC-HRMS, and in vitro assays. The\n                    <jats:italic>n<\/jats:italic>\n                    -hexane extract exhibited potent cytotoxicity against colorectal and breast cancer cell lines, whereas the defatted extract displayed selective COX-2 inhibition. Evaluation of the antioxidant efficacy revealed moderate activity of the defatted extract outperforming that of the\n                    <jats:italic>n<\/jats:italic>\n                    -hexane extract in the ABTS and FRAP assays, while both extracts displayed weak activity in the DPPH assay. GC-MS analysis revealed 20 metabolites, mainly fatty acid derivatives, esters, and long-chain alcohols. LC-HRMS analysis unveiled diversified metabolic content dominated by flavonoids, sesquiterpenoids, and isothiocyanates. Molecular docking indicated moderate binding affinities of the\n                    <jats:italic>n<\/jats:italic>\n                    -hexane metabolites, the disparity noted between the\n                    <jats:italic>n<\/jats:italic>\n                    -hexane extract\u2019s cytotoxicity results and its metabolites\u2019 moderate binding affinities suggests the involvement of distinct mechanisms of action. In contrast, docking results underscore flavonoids as promising Cyclin dependent kinases (CDKs) targeted anticancer leads.\n                  <\/jats:p>","DOI":"10.1038\/s41598-026-44715-x","type":"journal-article","created":{"date-parts":[[2026,4,21]],"date-time":"2026-04-21T13:05:35Z","timestamp":1776776735000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Multi-analytical and biological insights into Malcolmia grandiflora Kuntze"],"prefix":"10.1038","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7954-6310","authenticated-orcid":false,"given":"Ahlam Hashem","family":"Elwekeel","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6943-9383","authenticated-orcid":false,"given":"Enas I. 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The sampling site is characterized as an open desert environment that is neither privately owned nor designated as a protected ecological reserve. Collection activities were conducted in full compliance with national regulations governing the harvesting of non-endangered wild plant species. The taxonomic identity of the plant material was authenticated by Mr. Abdulatif M. Al\u2011Othaim, a regional botanical specialist. A voucher specimen (QPP\u2011120) was deposited in the College of Pharmacy, Qassim University, Saudi Arabia, for future reference. As\n                      M. grandiflora\n                      is not classified as a protected or endangered species, no specific collection permit was required.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethics approval and consent to participate"}}],"article-number":"13022"}}