{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,13]],"date-time":"2026-03-13T03:16:29Z","timestamp":1773371789654,"version":"3.50.1"},"reference-count":64,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2026,3,12]],"date-time":"2026-03-12T00:00:00Z","timestamp":1773273600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico-FESC","award":["IN211023"],"award-info":[{"award-number":["IN211023"]}]},{"name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico-FESC","award":["CI2413"],"award-info":[{"award-number":["CI2413"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The design, production, and study of new poly[ADP-ribose] polymerase 1 (PARP-1) inhibitors have emerged as an interesting exploration area, since PARP-1 is an overexpressed enzyme in several carcinomas. In this sense, menadione, or vitamin K3, is well known for its use in correct blood clotting, and for the generation of reactive oxygen species, but it is important to mention that it has been used as an antineoplastic agent against several cell lines. Related to the last commentary, in this work, four novel molecules (2\u20135) were produced from menadione through a Michael addition protocol, using 1,2-ethanedithiol, cysteamine, benzene-1,4-dithiol, and 4-aminobenzenethiol as nucleophiles, and menadione (1) as substrate, to evaluate them as plausible candidates to inhibit PARP-1. It is convenient to note that after their production and spectroscopic characterization, both docking and theoretical studies for each compound were conducted, using density functional theory (DFT) with the hybrid method B3LYP with the 6-311G(d,p) basis set. As a complement, the reactivity properties determined by DFT calculations were obtained for all compounds; the results revealed that 2 has the best properties to bind with PARP-1, and 3 offered good results. Hence, the target compounds were evaluated in vitro, determining their activity against PARP-1, using olaparib as a reference. Molecules 2 and 3 displayed the free binding energy values \u22127.97 and \u22129.35 kcal\/mol, respectively, but 2 has the best IC50 value, 13.76 \u00b5M. It is important to highlight that 2 and 3 must be considered as potential new inhibitor agents against PARP-1, exhibiting competitive IC50 values with olaparib.<\/jats:p>","DOI":"10.3390\/molecules31060958","type":"journal-article","created":{"date-parts":[[2026,3,12]],"date-time":"2026-03-12T16:27:51Z","timestamp":1773332871000},"page":"958","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Four New Menadione Thioderivatives, Potential Antineoplastic Candidates: In Silico and PARP-1 Inhibition Studies"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6393-6047","authenticated-orcid":false,"given":"Francisco Javier","family":"P\u00e9rez Flores","sequence":"first","affiliation":[{"name":"Laboratorio de Espectrometr\u00eda de Masas, Instituto de Qu\u00edmica, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Circuito Exterior s\/n, Ciudad Universitaria, Ciudad de M\u00e9xico 04510, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-5307-1839","authenticated-orcid":false,"given":"Luis Jaime","family":"V\u00e1zquez-L\u00f3pez","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias Qu\u00edmicas, Facultad de Estudios Superiores Cuautitl\u00e1n Campo 1, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida 1o de Mayo s\/n, Colonia Santa Mar\u00eda las Torres, Cuautitl\u00e1n Izcalli 54740, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Adriana Lizbeth","family":"Rivera Espejel","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias Qu\u00edmicas, Facultad de Estudios Superiores Cuautitl\u00e1n Campo 1, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida 1o de Mayo s\/n, Colonia Santa Mar\u00eda las Torres, Cuautitl\u00e1n Izcalli 54740, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0722-5045","authenticated-orcid":false,"given":"Mar\u00eda In\u00e9s","family":"Nicol\u00e1s-V\u00e1zquez","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias Qu\u00edmicas, Facultad de Estudios Superiores Cuautitl\u00e1n Campo 1, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida 1o de Mayo s\/n, Colonia Santa Mar\u00eda las Torres, Cuautitl\u00e1n Izcalli 54740, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6721-7114","authenticated-orcid":false,"given":"Mar\u00eda Z.","family":"Saavedra-Leos","sequence":"additional","affiliation":[{"name":"Coordinaci\u00f3n Acad\u00e9mica Regi\u00f3n Altiplano, Universidad Aut\u00f3noma de San Luis Potos\u00ed, Carretera Cedral km, 5+600 Ejido San Jos\u00e9 de las Trojes Matehuala, San Luis Potos\u00ed 78700, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4072-4989","authenticated-orcid":false,"given":"Alberto A.","family":"Fajardo de la Rosa","sequence":"additional","affiliation":[{"name":"Laboratorio de Ingenier\u00eda Qu\u00edmica, Facultad de Qu\u00edmica, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Ciudad de M\u00e9xico 04510, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7346-8251","authenticated-orcid":false,"given":"Samuel","family":"\u00c1lvarez-Almaz\u00e1n","sequence":"additional","affiliation":[{"name":"Laboratory of Biotechnology, Unidad de Investigaci\u00f3n Multidisciplinaria, Facultad de Estudios Superiores Cuautitl\u00e1n Campus 1, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Cuautitl\u00e1n Izcalli 54740, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6683-6738","authenticated-orcid":false,"given":"Joel","family":"Mart\u00ednez","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias Qu\u00edmicas, Facultad de Estudios Superiores Cuautitl\u00e1n Campo 1, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida 1o de Mayo s\/n, Colonia Santa Mar\u00eda las Torres, Cuautitl\u00e1n Izcalli 54740, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1979-5590","authenticated-orcid":false,"given":"Ren\u00e9","family":"Miranda Ruvalcaba","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias Qu\u00edmicas, Facultad de Estudios Superiores Cuautitl\u00e1n Campo 1, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Avenida 1o de Mayo s\/n, Colonia Santa Mar\u00eda las Torres, Cuautitl\u00e1n Izcalli 54740, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2026,3,12]]},"reference":[{"key":"ref_1","first-page":"7","article-title":"Cancer statistics, 2021","volume":"71","author":"Siegel","year":"2021","journal-title":"CA Cancer J. 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