{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,7]],"date-time":"2026-09-07T17:09:46Z","timestamp":1788800986467,"version":"build-2803163510"},"reference-count":49,"publisher":"American Chemical Society (ACS)","issue":"51","license":[{"start":{"date-parts":[[2020,12,15]],"date-time":"2020-12-15T00:00:00Z","timestamp":1607990400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccbyncnd_termsofuse.html"}],"funder":[{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R-01 GM-081411"],"award-info":[{"award-number":["R-01 GM-081411"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,12,24]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Copper-containing compounds known as Casiope\u0131\u0301nas are biologically active molecules which show promising antineoplastic effects against several cancer types. Two possible hypotheses regarding the mode of action of the Casiope\u0131\u0301nas have emerged from the experimental evidence: the generation of reactive oxygen species or the ability of the compounds to bind and interact with nucleic acids. Using robust molecular dynamics simulations, we investigate the interaction of four different Casiope\u0131\u0301nas with the DNA duplex d(GCACGAACGAACGAACGC). The studied copper complexes contain either 4\u20137- or 5\u20136-substituted dimethyl phenanthroline as the primary ligand and either glycinate or acetylacetonate as the secondary ligand. For statistical significance and to reduce bias in the simulations, four molecules of each copper compound were manually placed at a distance of 10 \u00c5 away from the DNA and 20 independent molecular dynamics simulations were performed, each reaching at least 30 \u03bcs. This time scale allows us to reproduce expected DNA terminal base-pair fraying and also to observe intercalation\/base-pair eversion events generated by the compounds interacting with DNA. The results reveal that the secondary ligand is the guide toward the mode of binding between the copper complex and DNA in which glycinate prefers minor-groove binding and acetylacetonate produces base-pair eversion and intercalation. The CuII complexes containing glycinate interact within the DNA minor groove which are stabilized principally by the hydrogen bonds formed between the amino group of the aminoacidate moiety, whereas the compounds with the acetylacetonate do not present a stable network of hydrogen bonds and the ligand interactions enhance DNA breathing dynamics that result in base-pair eversion.<\/jats:p>","DOI":"10.1021\/acs.jpcb.0c09296","type":"journal-article","created":{"date-parts":[[2020,12,15]],"date-time":"2020-12-15T13:18:37Z","timestamp":1608038317000},"page":"11648-11658","source":"Crossref","is-referenced-by-count":15,"title":["Ancillary Ligand in Ternary CuII Complexes\nGuides Binding Selectivity toward Minor-Groove DNA"],"prefix":"10.1021","volume":"124","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5847-4143","authenticated-orcid":true,"given":"Rodrigo","family":"Galindo-Murillo","sequence":"first","affiliation":[{"name":"University of Utah , , 2000 East 30 South Skaggs 306 , , ,","place":["Salt Lake City, Utah, United States, 84112"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lauren","family":"Winkler","sequence":"additional","affiliation":[{"name":"University of Utah , , 2000 East 30 South Skaggs 306 , , ,","place":["Salt Lake City, Utah, United States, 84112"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9861-2467","authenticated-orcid":true,"given":"Juan Carlos","family":"Garci\u0301a-Ramos","sequence":"additional","affiliation":[{"name":"Universidad Auto\u0301noma de Baja California , , Blvd. Zertuche y Blvd. Los Lagos, Fraccionamiento Valle Dorado , , ,","place":["Ensenada, Baja California, Mexico, 22890"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3035-4507","authenticated-orcid":true,"given":"Lena","family":"Ruiz-Azuara","sequence":"additional","affiliation":[{"name":"Ciudad Universitaria , , ,","place":["Ciudad de Me\u0301xico, Mexico, 04510"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6716-1621","authenticated-orcid":true,"given":"Fernando","family":"Corte\u0301s-Guzma\u0301n","sequence":"additional","affiliation":[{"name":"Ciudad Universitaria , , ,","place":["Ciudad de Me\u0301xico, Mexico, 04510"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0298-3904","authenticated-orcid":true,"suffix":"III","given":"Thomas E.","family":"Cheatham","sequence":"additional","affiliation":[{"name":"University of Utah , , 2000 East 30 South Skaggs 306 , , ,","place":["Salt Lake City, Utah, United States, 84112"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,12,15]]},"reference":[{"key":"2026090314270386000_cit1","doi-asserted-by":"publisher","first-page":"3606","DOI":"10.2174\/092986710793213751","article-title":"Copper\nCompounds in Cancer Chemotherapy","volume":"17","author":"Ruiz-Azuara","year":"2010","journal-title":"Curr. 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Interact."},{"key":"2026090314270386000_cit5","doi-asserted-by":"publisher","first-page":"156","DOI":"10.1186\/1471-2407-12-156","article-title":"Copper Compound Induces\nAutophagy and Apoptosis of Glioma Cells by Reactive Oxygen Species\nand JNK Activation","volume":"12","author":"Trejo-Soli\u0301s","year":"2012","journal-title":"BMC Canc."},{"key":"2026090314270386000_cit6","doi-asserted-by":"publisher","first-page":"176","DOI":"10.1016\/j.tox.2009.12.010","article-title":"Casiopei\u0301na IIgly-Induced Oxidative\nStress and\nMitochondrial Dysfunction in Human Lung Cancer A549 and H157 Cells","volume":"268","author":"Kachadourian","year":"2010","journal-title":"Toxicology"},{"key":"2026090314270386000_cit7","doi-asserted-by":"publisher","first-page":"299","DOI":"10.1016\/j.jinorgbio.2008.10.006","article-title":"Antiproliferative Activity and QSAR\nStudy of Copper(II)\nMixed Chelate [Cu(N-N)(Acetylacetonato)]NO3 and [Cu(N-N)(Glycinato)]NO3\nComplexes, (Casiopei\u0301nas)","volume":"103","author":"Bravo-Go\u0301mez","year":"2009","journal-title":"J. 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Phys."},{"key":"2026090314270386000_cit46","volume-title":"Principles of Nucleic\nAcid Structure","author":"Saenger","year":"1988"},{"key":"2026090314270386000_cit47","doi-asserted-by":"crossref","first-page":"559","DOI":"10.1039\/BK9781782621737-00559","article-title":"On the Nature\nof Hydrogen-Hydrogen Bonding","volume-title":"Intermolecular\nInteractions in Crystals. Fundamentals of Crystal Engineering","author":"Garcia-Ramos","year":"2017"},{"key":"2026090314270386000_cit48","doi-asserted-by":"publisher","first-page":"1182","DOI":"10.1093\/nar\/30.5.1182","article-title":"Protein and\nDrug Interactions in\nthe Minor Groove of DNA","volume":"30","author":"Mora\u0301vek","year":"2002","journal-title":"Nucleic Acids Res."},{"key":"2026090314270386000_cit49","doi-asserted-by":"publisher","first-page":"62","DOI":"10.1109\/mcse.2014.80","article-title":"XSEDE: Accelerating\nScientific Discovery","volume":"16","author":"Towns","year":"2014","journal-title":"Comput. Sci. Eng."}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.0c09296","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article-pdf\/124\/51\/11648\/67321673\/acs.jpcb.0c09296.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article-pdf\/124\/51\/11648\/67321673\/acs.jpcb.0c09296.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,7]],"date-time":"2026-09-07T16:49:33Z","timestamp":1788799773000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article\/124\/51\/11648\/920823\/Ancillary-Ligand-in-Ternary-CuII-Complexes-Guides"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,12,15]]},"references-count":49,"journal-issue":{"issue":"51","published-online":{"date-parts":[[2020,12,15]]},"published-print":{"date-parts":[[2020,12,24]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.0c09296","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,12,15]]}}}