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The ADMET properties of withanolides are still largely unknown, and in silico predictions can play a crucial role highlighting these characteristics for drug development, shortening time and resources spent on the development of a drug lead. In this work, ADMET properties of promising antitumoral withanolides were assessed. Each chemical structure was submitted to the prediction tools: SwissADME, pkCSM\u2013pharmacokinetics, admetSAR v2.0, and Molinspiration Cheminformatics. The results indicate a good gastrointestinal absorption rate, inability to cross the blood\u2013brain barrier, CYP3A4 metabolization, without inhibition of other P450 cytochromes, high interaction with nuclear receptors, and a low toxicity. It was also predicted for the inhibition of pharmacokinetics transporters and some ecotoxicity. This demonstrates a viability for oral drug development, with low probabilities of side effects.<\/jats:p>","DOI":"10.3390\/molecules30112457","type":"journal-article","created":{"date-parts":[[2025,6,4]],"date-time":"2025-06-04T03:57:34Z","timestamp":1749009454000},"page":"2457","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Anticancer Effects of Withanolides: In Silico Prediction of Pharmacological Properties"],"prefix":"10.3390","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1936-3560","authenticated-orcid":false,"given":"Gustavo Werneck de Souza e","family":"Silva","sequence":"first","affiliation":[{"name":"Laborat\u00f3rio de Farmacologia Molecular, Farmanguinhos, Funda\u00e7\u00e3o Oswaldo Cruz (FIOCRUZ), Rua Sizenando Nabuco 100, Manguinhos, Rio de Janeiro 21041-250, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5444-5724","authenticated-orcid":false,"given":"Andr\u00e9 Mesquita","family":"Marques","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de Tecnologia Para Biodiversidade em Sa\u00fade\/TecBio, Farmanguinhos, Funda\u00e7\u00e3o Oswaldo Cruz (FIOCRUZ), Rua Sizenando Nabuco 100, Manguinhos, Rio de Janeiro 21041-250, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5596-6174","authenticated-orcid":false,"given":"Andr\u00e9 Luiz Franco","family":"Sampaio","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de Farmacologia Molecular, Farmanguinhos, Funda\u00e7\u00e3o Oswaldo Cruz (FIOCRUZ), Rua Sizenando Nabuco 100, Manguinhos, Rio de Janeiro 21041-250, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,6,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"209","DOI":"10.3322\/caac.21660","article-title":"Global Cancer Statistics 2020: GLOBOCAN Estimates of Incidence and Mortality Worldwide for 36 Cancers in 185 Countries","volume":"71","author":"Sung","year":"2021","journal-title":"CA Cancer J Clin"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"1469","DOI":"10.1021\/acs.chemrestox.9b00204","article-title":"Advances in Toxicological Research of the Anticancer Drug Cisplatin","volume":"32","author":"Qi","year":"2019","journal-title":"Chem Res. 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