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Paddlewheel diruthenium complexes have shown promising activity against A\u03b242 aggregation and preformed fibril disaggregation, yet their molecular mode of action remains poorly understood. In this work, we perform atomistic simulations to explore how charge modulation influences the interactions of three analogous paddlewheel diruthenium complexes, the parent neutral complex [Ru2Cl(D-p-FPhF)(O2CCH3)3], and its anionic [Ru2Cl2(D-p-FPhF)(O2CCH3)3]\u2212 and cationic [Ru2(D-p-FPhF)(O2CCH3)3]+ counterparts (D-p-FPhF\u2013 is the N,N\u2032-bis(4-fluorophenyl)formamidinato ligand) with A\u03b242. Our results indicate that electrostatic tuning governs binding affinity and the extent of interaction across the A\u03b242 fibril surface. As the complexes\u2019 charge changes from \u22121 to +1, the interaction pattern shifts from localized contacts to widespread, multi-site engagement encompassing key charged, aromatic, and hydrophobic regions of A\u03b242. This enhanced binding correlates with longer-lived, thermodynamically stable interactions at the fibril interface, which effectively lower the free energy penalty for fibril disassembly. Overall, our findings propose a mechanism in which charge-dependent activation through ligand exchange enhances fibril recognition and promotes disruptive binding modes, demonstrating the potential of charge-tunable diruthenium complexes as therapeutic modulators of A\u03b242 fibril stability.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c02388","type":"journal-article","created":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T20:02:37Z","timestamp":1789675357000},"page":"12772-12782","source":"Crossref","is-referenced-by-count":0,"title":["Charge-Driven Fibril\nRecognition and Covalent Disruption\nof A\u03b242 by Paddlewheel Diruthenium Complexes"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-1282-7580","authenticated-orcid":true,"given":"Alejandro","family":"Feito","sequence":"first","affiliation":[{"name":"Universidad Complutense de Madrid , , Av. Complutense s\/n , ,","place":["Madrid, Spain, 28040"]},{"name":"Universidad Complutense de Madrid , , P. o\u0332 de Juan XXIII, 1, Moncloa\u2500Aravaca , ,","place":["Madrid, Spain, 28040"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9437-6169","authenticated-orcid":true,"given":"Andre\u0301s R.","family":"Tejedor","sequence":"additional","affiliation":[{"name":"Universidad Complutense de Madrid , , Av. Complutense s\/n , ,","place":["Madrid, Spain, 28040"]},{"name":"Universidad Complutense de Madrid , , P. o\u0332 de Juan XXIII, 1, Moncloa\u2500Aravaca , ,","place":["Madrid, Spain, 28040"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alberto","family":"Ocana","sequence":"additional","affiliation":[{"name":"Instituto de Investigacio\u0301n Sanitaria San Carlos (IdISSC) , , ,","place":["Madrid, Spain, 28040"]},{"name":"PhAsIca Biosciences S.L. , Calle Vela\u0301zquez, 27 , ,","place":["Madrid, Spain, 28001"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aaro\u0301n","family":"Tera\u0301n","sequence":"additional","affiliation":[{"name":"Spanish National Cancer Research Centre (CNIO) , , Melchor Ferna\u0301ndez Almagro 3 , ,","place":["Madrid, Spain, 28029"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1045-7720","authenticated-orcid":true,"given":"Antonello","family":"Merlino","sequence":"additional","affiliation":[{"name":"University of Naples Federico II , , ,","place":["Naples, Italy, 80126"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6618-2949","authenticated-orcid":true,"given":"Daniela","family":"Marasco","sequence":"additional","affiliation":[{"name":"University of Naples Federico II , , ,","place":["Naples, Italy, 80131"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Santiago","family":"Herrero","sequence":"additional","affiliation":[{"name":"Universidad Complutense de Madrid , , Av. Complutense s\/n , ,","place":["Madrid, Spain, 28040"]},{"name":"Universidad Complutense de Madrid , , Campus de Somosaguas, Pozuelo de Alarco\u0301n , ,","place":["Madrid, Spain, 28223"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9530-2658","authenticated-orcid":true,"given":"Jorge R.","family":"Espinosa","sequence":"additional","affiliation":[{"name":"Universidad Complutense de Madrid , , Av. Complutense s\/n , ,","place":["Madrid, Spain, 28040"]},{"name":"Universidad Complutense de Madrid , , P. o\u0332 de Juan XXIII, 1, Moncloa\u2500Aravaca , ,","place":["Madrid, Spain, 28040"]},{"name":"PhAsIca Biosciences S.L. , Calle Vela\u0301zquez, 27 , ,","place":["Madrid, Spain, 28001"]},{"name":"University of Cambridge , , Lensfield Road , ,","place":["Cambridge, U.K., CB2 1EW"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,17]]},"reference":[{"key":"2026101208082073300_cit1","doi-asserted-by":"publisher","first-page":"3969","DOI":"10.1093\/brain\/awad159","article-title":"The amyloid cascade hypothesis: an updated critical\nreview","volume":"146","author":"Kepp","year":"2023","journal-title":"Brain"},{"key":"2026101208082073300_cit2","doi-asserted-by":"publisher","DOI":"10.3390\/biom13030453","article-title":"The amyloid\ncascade hypothesis in\nAlzheimer\u2019s disease: should we change our thinking?","volume":"13","author":"Kurkinen","year":"2023","journal-title":"Biomolecules"},{"key":"2026101208082073300_cit3","doi-asserted-by":"publisher","first-page":"248","DOI":"10.1038\/s41392-023-01484-7","article-title":"Amyloid \u03b2-based\ntherapy for Alzheimer\u2019s disease: challenges, successes and\nfuture","volume":"8","author":"Zhang","year":"2023","journal-title":"Signal Transduction Targeted Ther."},{"key":"2026101208082073300_cit4","doi-asserted-by":"publisher","first-page":"184","DOI":"10.1126\/science.1566067","article-title":"Alzheimer\u2019s disease: the amyloid\ncascade hypothesis","volume":"256","author":"Hardy","year":"1992","journal-title":"Science"},{"key":"2026101208082073300_cit5","doi-asserted-by":"publisher","DOI":"10.3389\/fnins.2022.837390","article-title":"Alzheimer\u2019s\ndisease biomarkers revisited from the amyloid cascade hypothesis standpoint","volume":"16","author":"Alawode","year":"2022","journal-title":"Front. 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Front."},{"key":"2026101208082073300_cit17","doi-asserted-by":"publisher","first-page":"670","DOI":"10.1021\/acs.inorgchem.2c04103","article-title":"Effect of equatorial ligand substitution\non the reactivity with proteins of paddlewheel diruthenium complexes:\nstructural studies","volume":"62","author":"Tera\u0301n","year":"2023","journal-title":"Inorg. Chem."},{"key":"2026101208082073300_cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2023.126666","article-title":"Steric hindrance and\ncharge influence on the cytotoxic activity and protein binding properties\nof diruthenium complexes","volume":"253","author":"Tera\u0301n","year":"2023","journal-title":"Int. J. Biol. Macromol."},{"key":"2026101208082073300_cit19","doi-asserted-by":"publisher","first-page":"5016","DOI":"10.1039\/D3QI01192E","article-title":"Charge effect in protein metalation\nreactions by diruthenium complexes","volume":"10","author":"Tera\u0301n","year":"2023","journal-title":"Inorg. 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