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The geometry was used in a molecular docking study of palbociclib\u2010kinase complexes, results could be explained by the charge of the nitrogen and oxygen atoms within the palbociclib. Energy gap of HOMO\u2010LUMO surfaces, could help to explain the reactivity of the ligand and the hydrogen bonding with three different kinases, two of CDK6 and one of CDK4 type. Docking results are similar and complementary with literature reports using molecular dynamics, were hydrogen bonding was obtained and analyzed. The promiscuity of three kinases with palbociclib was detected by the docking results, thus, palbociclib could be used in other types of cancer besides myeloid leukemia. Some similarities are found with CDK4\/CDK6 kinases which allow us to determine that palbociclib could be used to control other resistant inhibitor types of cancer.<\/jats:p>","DOI":"10.1002\/cbdv.202200554","type":"journal-article","created":{"date-parts":[[2023,2,17]],"date-time":"2023-02-17T09:17:53Z","timestamp":1676625473000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Palbociclib (PD 0332991) Interaction with Kinases. Theoretical and Comparative Molecular Docking Study"],"prefix":"10.1002","volume":"20","author":[{"given":"Juan M.","family":"Aceves\u2010Hern\u00e1ndez","sequence":"first","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 Estado de M\u00e9xico 54740 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0722-5045","authenticated-orcid":false,"given":"Mar\u00eda","family":"In\u00e9s 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 Estado de M\u00e9xico 54740 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2334-029X","authenticated-orcid":false,"given":"Jos\u00e9","family":"Luis Garza Rivera","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 Estado de M\u00e9xico 54740 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9436-0028","authenticated-orcid":false,"given":"Ang\u00e9lica","family":"Espinoza God\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 Estado de M\u00e9xico 54740 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Juan","family":"Mateo Flores","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 Estado de M\u00e9xico 54740 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0809-473X","authenticated-orcid":false,"given":"Jos\u00e9","family":"de Jes\u00fas Cruz Guzm\u00e1n","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 Estado de M\u00e9xico 54740 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"V\u00edctor M.","family":"Casta\u00f1o","sequence":"additional","affiliation":[{"name":"Centro de F\u00edsica Aplicada y Tecnolog\u00eda Avanzada Universidad Nacional Aut\u00f3noma de M\u00e9xico, Boulevard Juriquilla Quer\u00e9taro 76230 M\u00e9xico"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,2,17]]},"reference":[{"key":"e_1_2_9_1_1","unstructured":"Institute of Medical Sciences Cancer Statistics National Cancer Institute (2020). https:\/\/www.cancer.gov\/about-cancer\/understanding\/statistics (accessed January 12 2023)."},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd773"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1186\/gb-2002-3-9-research0043"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrm2203"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0065-2571(00)00010-8"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/27.1.362"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0092-8674(02)00741-9"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0163-7258(02)00180-8"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/ardp.201000028"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrc2787"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1075762"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/nbt.1990"},{"key":"e_1_2_9_13_1","doi-asserted-by":"crossref","unstructured":"R.\u2005A. 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