{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T01:52:08Z","timestamp":1760147528739,"version":"build-2065373602"},"reference-count":41,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2023,2,8]],"date-time":"2023-02-08T00:00:00Z","timestamp":1675814400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003593","name":"Universal CNPQ project","doi-asserted-by":"publisher","award":["432458\/2018.2"],"award-info":[{"award-number":["432458\/2018.2"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>This study evaluated the genotoxicity of Ethanol Extract (EEEp), Dichloromethane Fraction (FDCMEp) and isoeleutherin isolated from Eleutherine plicata, using the micronucleus test and the impact of structural alterations on toxicity and molecular docking (topoisomerase II and DNA complex). The extract was obtained by maceration and fractionation in a chromatography column. The genotoxicity was evaluated by the micronucleus test in human hepatoma cells (HepG2). Isoeleutherin was the starting molecule in the search for analogues by structural similarity, using the ZINC and e-Molecules databases. Isoeleutherin and analogues were subjected to in silico toxicity prediction, and compounds free of toxicological risks (CP13, CP14, CP17 and isoeleutherin) were selected for molecular docking in Topoisomerase II (PDB: 1ZXM). In the micronucleus test, isoeleutherin was less genotoxic. Among the 22 isoeleutherin analogues there were variations in the toxicity profile. Molecular docking studies showed that the compounds have good complementarity in the active site with important hydrogens bonds. Therefore, the structural changes of isoeleutherin led to the obtaining of a molecule with a lower mutagenic potential, and the CP13 can be considered a prototype compound for the development of new molecules with pharmacological potential.<\/jats:p>","DOI":"10.3390\/molecules28041630","type":"journal-article","created":{"date-parts":[[2023,2,8]],"date-time":"2023-02-08T06:00:05Z","timestamp":1675836005000},"page":"1630","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Study of Genotoxicity, Activities on Caspase 8 and on the Stabilization of the Topoisomerase Complex of Isoeleutherin and Analogues"],"prefix":"10.3390","volume":"28","author":[{"given":"Kelly Cristina Oliveira de","family":"Albuquerque","sequence":"first","affiliation":[{"name":"Postgraduate Program in Biodiversity and Biotechnology (BIONORTE), Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4923-1478","authenticated-orcid":false,"given":"Natasha Costa da Rocha","family":"Galucio","sequence":"additional","affiliation":[{"name":"Postgraduate Program in Genetics and Molecular Biology, Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gleison Gon\u00e7alves","family":"Ferreira","sequence":"additional","affiliation":[{"name":"Laboratory of Pharmacology of Neglected Diseases, Health Sciences Institute, Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ana Carolina Sousa","family":"Quaresma","sequence":"additional","affiliation":[{"name":"Postgraduate Program in Pharmaceutical Sciences, Institute of Health Sciences, Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Valdicley Vieira","family":"Vale","sequence":"additional","affiliation":[{"name":"Postgraduate Program in Pharmaceutical Innovation, Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Marcelo de Oliveira","family":"Bahia","sequence":"additional","affiliation":[{"name":"Postgraduate Program in Neuroscience and Cell Biology, Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4872-234X","authenticated-orcid":false,"given":"Rommel Mario Rodriguez","family":"Burbano","sequence":"additional","affiliation":[{"name":"Postgraduate Program in Genetics and Molecular Biology, Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"},{"name":"Postgraduate Program in Neuroscience and Cell Biology, Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6773-6923","authenticated-orcid":false,"given":"F\u00e1bio Alberto de","family":"Molfetta","sequence":"additional","affiliation":[{"name":"Laboratory of Molecular Modeling, Institute of Exact and Natural Sciences, Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9528-0361","authenticated-orcid":false,"given":"Sandro","family":"Percario","sequence":"additional","affiliation":[{"name":"Postgraduate Program in Biodiversity and Biotechnology (BIONORTE), Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Maria F\u00e2ni","family":"Dolabela","sequence":"additional","affiliation":[{"name":"Postgraduate Program in Biodiversity and Biotechnology (BIONORTE), Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"},{"name":"Postgraduate Program in Pharmaceutical Sciences, Institute of Health Sciences, Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"},{"name":"Postgraduate Program in Pharmaceutical Innovation, Federal University of Par\u00e1, Bel\u00e9m 66075-110, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,2,8]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"303","DOI":"10.22271\/tpr.2018.v5.i3.038","article-title":"Eleutherine bulbosa (Mill.) 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