{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,17]],"date-time":"2026-07-17T14:39:27Z","timestamp":1784299167937,"version":"3.55.0"},"reference-count":68,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2025,9,29]],"date-time":"2025-09-29T00:00:00Z","timestamp":1759104000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.mdpi.com"],"crossmark-restriction":true},"short-container-title":["Molecules"],"abstract":"<jats:p>An extensive study on the interactions between O-phosphorylethanolamine (PEA) and O-phosphorylcholine (PPC), Cu2+ and Zn2+, is thoroughly described. The formation constants were determined at different temperatures (15 \u2264 t\/\u00b0C \u2264 37) and ionic strengths (0.15 \u2264 I\/mol L\u22121 \u2264 0.97) by potentiometric titrations. For the Zn2+-PEA\/-PPC systems, speciation models were also confirmed by 1H NMR titrations at t = 25 \u00b0C and I = 0.15 mol L\u22121 in NaCl. Sequestering abilities were calculated under different temperatures and physiological conditions. Density Functional Theory (DFT) calculations along with enhanced sampling of the conformational space were performed aimed to better elucidate the Cu2+-, Zn2+- PEA\/PPC molecular interactions and their relative stabilities. Overall, both experiments and computer simulations showed that the complex species involved in the Cu2+\u2013PEA system exhibited a significant and selective stability, particularly in conditions simulating cerebrospinal fluid. While the binding molecular mechanisms were elucidated via DFT supplemented by automized conformational search, the computational binding energies trend qualitatively follows the experimental logK behavior across the Cu2+-, Zn2+- PEA\/PPC complexes. These results highlight the potential physiological role of PEA in modulating free copper levels and regulating its redox activity in pathological conditions, such as Wilson\u2019s Disease (WD).<\/jats:p>","DOI":"10.3390\/molecules30193923","type":"journal-article","created":{"date-parts":[[2025,9,29]],"date-time":"2025-09-29T12:59:46Z","timestamp":1759150786000},"page":"3923","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Comprehensive Speciation and Computational Study of Cu2+ and Zn2+ Complexation with O-Phosphorylethanolamine and O-Phosphorylcholine in Aqueous Solution"],"prefix":"10.3390","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2218-953X","authenticated-orcid":false,"given":"Federica","family":"Carnamucio","sequence":"first","affiliation":[{"name":"Department of Pharmaceutics, Center for Pharmaceutical Engineering and Sciences, School of Pharmacy, Virginia Commonwealth University, 410 N 12th St., Richmond, VA 23284, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7431-9220","authenticated-orcid":false,"given":"Chiara","family":"Abate","sequence":"additional","affiliation":[{"name":"Department of Chemical, Biological, Pharmaceutical, and Environmental Sciences, University of Messina, 31 Viale F. Stagno d\u2019Alcontres, 98166 Messina, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8637-3999","authenticated-orcid":false,"given":"Massimiliano","family":"Cordaro","sequence":"additional","affiliation":[{"name":"Department of Chemical, Biological, Pharmaceutical, and Environmental Sciences, University of Messina, 31 Viale F. Stagno d\u2019Alcontres, 98166 Messina, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2649-7660","authenticated-orcid":false,"given":"Claudia","family":"Foti","sequence":"additional","affiliation":[{"name":"Department of Chemical, Biological, Pharmaceutical, and Environmental Sciences, University of Messina, 31 Viale F. 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