{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,17]],"date-time":"2026-04-17T22:48:22Z","timestamp":1776466102286,"version":"3.51.2"},"reference-count":53,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2023,10,24]],"date-time":"2023-10-24T00:00:00Z","timestamp":1698105600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100015812","name":"Universidad Militar Nueva Granada","doi-asserted-by":"publisher","award":["INV-CIAS-3408"],"award-info":[{"award-number":["INV-CIAS-3408"]}],"id":[{"id":"10.13039\/501100015812","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPlusChem"],"published-print":{"date-parts":[[2023,12]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Alzheimer's disease (AD) is the most common form of dementia worldwide, affecting millions of people around the globe. AD is characterized by different pathologies being beta\u2010amyloid (A\u03b2) plaque formation, metal ion dysregulation, and oxidative stress (OS) central topics under investigation. Copper\u2010A\u03b2 complexes have been shown to induce catalytic hydrogen peroxide formation and increase OS in the brain leading to neuronal death. Pincer\u2010type compounds are tridentate ligands that coordinate metals in a planar fashion whose properties can be tuned via group substitutions, giving rise to many possibilities in catalysis and drug discovery. In this work we evaluated the potential pharmaceutical activity of 26 pincer compounds in AD's copper ion\u2010related oxidative stress framework. In this sense, four key aspects were considered: 1) Lipinski's rule of five, 2) blood\u2010brain barrier permeation, 3) standard reduction potential (SRP) of the formed copper complexes, and 4) the ligand's affinity towards copper cations. The evaluation of these criteria was performed by means of bioinformatic tools and electronic structure calculations at the DFT level of theory. Our results suggest that two compounds from this set are potential antioxidant agents, whereas five of them are promissory distributor\u2010like compounds in the context of AD.<\/jats:p>","DOI":"10.1002\/cplu.202300405","type":"journal-article","created":{"date-parts":[[2023,9,27]],"date-time":"2023-09-27T11:44:51Z","timestamp":1695815091000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Pincer Ligands as Multifunctional Agents for Alzheimer's Copper Dysregulation and Oxidative Stress: A Computational Evaluation"],"prefix":"10.1002","volume":"88","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4638-229X","authenticated-orcid":false,"given":"Nicol\u00e1s","family":"Puentes\u2010D\u00edaz","sequence":"first","affiliation":[{"name":"Department of Chemistry Universidad Nacional de Colombia  Av. Cra. 30 #45-03 Bogot\u00e1"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4543-0608","authenticated-orcid":false,"given":"Diego","family":"Chaparro","sequence":"additional","affiliation":[{"name":"Department of Chemistry Universidad Nacional de Colombia  Av. Cra. 30 #45-03 Bogot\u00e1"},{"name":"Department of Chemistry Universidad Militar Nueva Granada  Kil\u00f3metro 2, v\u00eda Cajic\u00e1-Zipaquira, costado oriental Cajic\u00e1 Colombia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7984-1819","authenticated-orcid":false,"given":"David","family":"Morales\u2010Morales","sequence":"additional","affiliation":[{"name":"Institute of Chemistry Universidad Nacional Aut\u00f3noma de M\u00e9xico  Ciudad de M\u00e9xico 04510 Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1354-8713","authenticated-orcid":false,"given":"Jorge","family":"Al\u00ed\u2010Torres","sequence":"additional","affiliation":[{"name":"Department of Chemistry Universidad Nacional de Colombia  Av. Cra. 30 #45-03 Bogot\u00e1"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2173-8007","authenticated-orcid":false,"given":"Areli","family":"Flores\u2010Gaspar","sequence":"additional","affiliation":[{"name":"Department of Chemistry Universidad Militar Nueva Granada  Kil\u00f3metro 2, v\u00eda Cajic\u00e1-Zipaquira, costado oriental Cajic\u00e1 Colombia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2023,10,24]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1002\/alz.12638"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.3233\/JAD-2006-102-303"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.2174\/0929867053764635"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.9b00248"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuint.2012.08.014"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-510X(98)00092-6"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.4172\/2161-0460.1000374"},{"key":"e_1_2_8_8_1","volume":"13","author":"N\u00fa\u00f1ez M. T.","year":"2019","journal-title":"Front. Neurol. Neurosci."},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuro.2019.07.007"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.pneurobio.2011.05.001"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00204-015-1579-5"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.crci.2017.07.009"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00775-009-0600-y"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1046\/j.1471-4159.2000.0751219.x"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.conb.2004.08.001"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.2c06939"},{"key":"e_1_2_8_17_1","volume":"2022","author":"Arrigoni F.","year":"2022","journal-title":"Eur. J. Inorg. Chem."},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP04025F"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-016-1836-6"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1093\/jnen\/60.8.759"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/jnr.10349"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nbd.2004.06.003"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.poly.2017.08.017"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/B978-044453138-4\/50010-6"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.201702019"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.202000575"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.3390\/inorganics10090134"},{"key":"e_1_2_8_28_1","author":"Puentes-D\u00edaz N.","year":"2023","journal-title":"J. Alzheimer\u2032s Dis."},{"key":"e_1_2_8_29_1","first-page":"1","volume-title":"Encycl. Nanotechnol.","author":"Palermo G.","year":"2015"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.3233\/JAD-200911"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jorganchem.2019.07.015"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5DT02295A"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jorganchem.2019.04.021"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/js960328j"},{"key":"e_1_2_8_35_1","unstructured":"M.\u2005M. Lehninger A.\u2005L. Nelson D.\u2005L. & Cox inPrinc. Biochem. W.\u2005H. FREEMAN AND COMPANY New York 2009 p. 531."},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1039\/b906690j"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1212\/01.wnl.0000324620.86645.c1"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10534-010-9329-x"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00905a001"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/ed045p581"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2012.06.020"},{"key":"e_1_2_8_42_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbi.2017.10.022"},{"key":"e_1_2_8_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2014.03.098"},{"key":"e_1_2_8_44_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ica.2006.12.031"},{"key":"e_1_2_8_45_1","doi-asserted-by":"publisher","DOI":"10.1039\/B809894H"},{"key":"e_1_2_8_46_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic901032c"},{"key":"e_1_2_8_47_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ica.2011.10.037"},{"key":"e_1_2_8_48_1","unstructured":"Bratislava University \u201cMolinspiration Cheminformatics free web services \u201d can be found underhttp:\/\/www.molinspiration.com 2020."},{"key":"e_1_2_8_49_1","volume-title":"NBS Tables of Chemical Thermodynamic Properties: Selected Values for Inorganic and C1 and C2 Organic Substances in SI Units","author":"Wagman D. D.","year":"1982"},{"key":"e_1_2_8_50_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp5019718"},{"key":"e_1_2_8_51_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"e_1_2_8_52_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp810292n"},{"key":"e_1_2_8_53_1","unstructured":"M.\u2005J. Frisch G.\u2005W. Trucks H.\u2005B. Schlegel G.\u2005E. Scuseria M.\u2005A. Robb J.\u2005R. Cheeseman G. Scalmani V. Barone G.\u2005A. Petersson H.\u2005 Nakatsuji X.\u2005 Li M.\u2005 Caricato A.\u2005 V. Marenich J.\u2005 Bloino B.\u2005 G. Janesko R.\u2005 Gomperts B.\u2005 Mennucci H.\u2005 P. Hratchian J.\u2005 V. Ortiz A.\u2005 F. Izmaylov J.\u2005 L. Sonnenberg D.\u2005 Williams-Young F.\u2005 Ding F.\u2005 Lipparini F.\u2005 Egidi J.\u2005 Goings B.\u2005 Peng A.\u2005 Petrone T.\u2005 Henderson D.\u2005 Ranasinghe V.\u2005 G. Zakrzewski J.\u2005 Gao N.\u2005 Rega G.\u2005 Zheng W.\u2005 Liang M.\u2005 Hada M.\u2005 Ehara K.\u2005 Toyota R.\u2005 Fukuda J.\u2005 Hasegawa M.\u2005 Ishida T.\u2005 Nakajima Y.\u2005 Honda O.\u2005 Kitao H.\u2005 Nakai T.\u2005 Vreven K.\u2005 Throssell J.\u2005A. Montgomery Jr. J.\u2005E. Peralta F.\u2005 Ogliaro M.\u2005 J. Bearpark J.\u2005 J. Heyd E.\u2005 N. Brothers K.\u2005 N. Kudin V.\u2005 N. Staroverov T.\u2005 A. Keith R.\u2005 Kobayashi J.\u2005 Normand K.\u2005 Raghavachari A.\u2005 P. Rendell J.\u2005 C. Burant S.\u2005 S. Iyengar J.\u2005 Tomasi M.\u2005 Cossi J.\u2005 M. Millam M.\u2005 Klene C.\u2005 Adamo R.\u2005 Cammi J.\u2005 W. Ochterski R.\u2005 L. Martin K.\u2005 Morokuma O.\u2005 Farkas J.\u2005 B. Foresman D.\u2005 J. Fox 2016. Gaussian 16 Revision C.01 Series of programs for electronic structure calculations Gaussian Inc. Wallingford CT."}],"container-title":["ChemPlusChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cplu.202300405","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T17:30:21Z","timestamp":1760376621000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cplu.202300405"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,10,24]]},"references-count":53,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2023,12]]}},"alternative-id":["10.1002\/cplu.202300405"],"URL":"https:\/\/doi.org\/10.1002\/cplu.202300405","archive":["Portico"],"relation":{},"ISSN":["2192-6506","2192-6506"],"issn-type":[{"value":"2192-6506","type":"print"},{"value":"2192-6506","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,10,24]]},"assertion":[{"value":"2023-07-30","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-10-24","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202300405"}}