{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T01:24:45Z","timestamp":1760145885135,"version":"build-2065373602"},"reference-count":39,"publisher":"MDPI AG","issue":"18","license":[{"start":{"date-parts":[[2024,9,13]],"date-time":"2024-09-13T00:00:00Z","timestamp":1726185600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Conselho Nacional de Pesquisa (CNPq)"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Background: Athenaea fasciculata, a Brazilian native species from the Solanaceae family, is recognized as a promising source of bioactive withanolides, particularly Aurelianolide A and B, which exhibit significant antitumoral activities. Despite its potential, research on the chemical constituents of this species remains limited. This study aimed to dereplicate extracts and partitions of A. fasciculata to streamline the discovery of bioactive withanolides. Methods: Using ultra-high-performance liquid chromatography\u2013tandem mass spectrometry (UHPLC-MS\/MS), various extracts\u2014including n-hexane, methanol, and ethanol\u2014were analyzed, and their mass spectrometry data were processed through the GNPS platform for the generation of molecular networking. The results indicated that crude extracts displayed comparable cytotoxicity against Jurkat cells, by treatment at 150 \u00b5g\/mL, while alcoholic extracts achieved approximately 80% inhibition of K562 cells and K562-Lucena 1 at the same concentration. Notably, the dichloromethane partition exhibited the highest cytotoxicity across leukemia cell lines, particularly against Jurkat cells (IC50 = 14.34 \u00b5g\/mL). A total of 22 compounds were annotated by manual inspection and different libraries, with six of them demonstrating significant cytotoxic effects. Conclusions: This research underscores the therapeutic potential of A. fasciculata and highlights the effectiveness of integrating advanced analytical methods in drug discovery, paving the way for further exploration of its bioactive compounds.<\/jats:p>","DOI":"10.3390\/molecules29184357","type":"journal-article","created":{"date-parts":[[2024,9,13]],"date-time":"2024-09-13T07:30:35Z","timestamp":1726212635000},"page":"4357","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["An Integrated Strategy of UHPLC-ESI-MS\/MS Combined with Bioactivity-Based Molecular Networking for Identification of Antitumoral Withanolides from Athenaea fasciculata (Vell.) I.M.C. Rodrigues &amp; Stehmann"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5444-5724","authenticated-orcid":false,"given":"Andr\u00e9 Mesquita","family":"Marques","sequence":"first","affiliation":[{"name":"Department of Natural Products, Pharmaceutical Technology Institute, Farmanguinhos, Fiocruz, Sizenando Nabuco 100 st, Manguinhos, Rio de Janeiro 21041-250, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lavinia de Carvalho","family":"Brito","sequence":"additional","affiliation":[{"name":"Department of Natural Products, Pharmaceutical Technology Institute, Farmanguinhos, Fiocruz, Sizenando Nabuco 100 st, Manguinhos, Rio de Janeiro 21041-250, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Simony Carvalho","family":"Mendon\u00e7a","sequence":"additional","affiliation":[{"name":"Department of Natural Products and Food, Faculty of Pharmacy, Center of Health Sciences (CCS), Federal University of Rio de Janeiro, Rio de Janeiro 21941-902, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7128-8695","authenticated-orcid":false,"given":"Brendo Araujo","family":"Gomes","sequence":"additional","affiliation":[{"name":"Department of Natural Products and Food, Faculty of Pharmacy, Center of Health Sciences (CCS), Federal University of Rio de Janeiro, Rio de Janeiro 21941-902, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fl\u00e1via da Cunha","family":"Camillo","sequence":"additional","affiliation":[{"name":"Department of Natural Products, Pharmaceutical Technology Institute, Farmanguinhos, Fiocruz, Sizenando Nabuco 100 st, Manguinhos, Rio de Janeiro 21041-250, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1936-3560","authenticated-orcid":false,"given":"Gustavo Werneck de Souza e","family":"Silva","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Pharmacology, Pharmaceutical Technology Institute, Farmanguinhos, Fiocruz, Avenida Brasil 4365, Manguinhos, Rio de Janeiro 21041-250, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5596-6174","authenticated-orcid":false,"given":"Andr\u00e9 Luiz Franco","family":"Sampaio","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Pharmacology, Pharmaceutical Technology Institute, Farmanguinhos, Fiocruz, Avenida Brasil 4365, Manguinhos, Rio de Janeiro 21041-250, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7445-074X","authenticated-orcid":false,"given":"Suzana Guimar\u00e3es","family":"Leit\u00e3o","sequence":"additional","affiliation":[{"name":"Department of Natural Products and Food, Faculty of Pharmacy, Center of Health Sciences (CCS), Federal University of Rio de Janeiro, Rio de Janeiro 21941-902, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Maria Raquel","family":"Figueiredo","sequence":"additional","affiliation":[{"name":"Department of Natural Products, Pharmaceutical Technology Institute, Farmanguinhos, Fiocruz, Sizenando Nabuco 100 st, Manguinhos, Rio de Janeiro 21041-250, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,9,13]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"770","DOI":"10.1021\/acs.jnatprod.9b01285","article-title":"Natural Products as sources of New Drugs over the nearly four decades from 01\/1981 to 09\/2019","volume":"83","author":"Newman","year":"2020","journal-title":"J. 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