{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T01:44:20Z","timestamp":1791942260924,"version":"4.3.4"},"reference-count":46,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T00:00:00Z","timestamp":1791849600000},"content-version":"vor","delay-in-days":12,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPlusChem"],"published-print":{"date-parts":[[2026,10]]},"abstract":"<jats:p>\n                    Passive permeation across biological membranes is governed by a delicate balance of transient noncovalent interactions that are difficult to resolve experimentally or through conventional molecular dynamics (MD) analyses alone. Here, we present a perspective on the integration of the averaged modified independent gradient model (amIGM) based on promolecular density approximation and the graphic representation of the local electron energy density (GLED) with classical MD simulations to investigate the passive translocation of the cisplatin (cisPt) anticancer drug across a model membrane representative of the lipid composition of breast cancer cells. This multiscale framework combines atomistic sampling with real\u2010space descriptors, enabling the dynamic characterization of hydrogen bonding, dispersion forces, steric effects, and local electronic stabilization trends along the permeation pathway. As a proof of concept, we analyze the supramolecular nanosolvation environment of cisPt at finite temperature in two representative states: bulk aqueous solution and membrane center, corresponding to the maximum of the potential of mean force (+16\u2009kcal\u2009mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    ). The combined amIGM\/GLED approach reveals how the nature and spatial distribution of drug\u2013water interactions evolve in response to the local membrane environment, providing mechanistic insight into the electronic and supramolecular factors that shape the free\u2010energy landscape of passive permeation.\n                  <\/jats:p>","DOI":"10.1002\/cplu.70258","type":"journal-article","created":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T00:44:31Z","timestamp":1791938671000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["On the Dynamics of Noncovalent Interactions Modulating Passive Diffusion of Cisplatin Across a Human Breast Cancer Cell Membrane: An amIGM\u2009+\u2009GLED View"],"prefix":"10.1002","volume":"91","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9050-1874","authenticated-orcid":false,"given":"Costantino","family":"Zazza","sequence":"first","affiliation":[{"name":"Department for Innovation in Biological Agro\u2010Food and Forest Systems Universit\u00e0 della Tuscia (DIBAF)  Viterbo Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-6128-1426","authenticated-orcid":false,"given":"Daniele","family":"Belletto","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Technologies Universit\u00e0 della Calabria  Arcavacata di Rende Calabria Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9384-703X","authenticated-orcid":false,"given":"Stefano","family":"Scoditti","sequence":"additional","affiliation":[{"name":"Donostia International Physics Center  Donostia Spain"},{"name":"Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia Kimika Fakultatea Euskal Herriko Unibertsitatea UPV\/EHU  Donostia\u2010San Sebastian Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1947-7939","authenticated-orcid":false,"given":"Nico","family":"Sanna","sequence":"additional","affiliation":[{"name":"Department for Innovation in Biological Agro\u2010Food and Forest Systems Universit\u00e0 della Tuscia (DIBAF)  Viterbo Italy"},{"name":"CNR\u2010ISTP (Istituto per la Scienza e Tecnologia dei Plasmi)  Bari Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4931-3019","authenticated-orcid":false,"given":"Stefano","family":"Borocci","sequence":"additional","affiliation":[{"name":"Department for Innovation in Biological Agro\u2010Food and Forest Systems Universit\u00e0 della Tuscia (DIBAF)  Viterbo Italy"},{"name":"Istituto per i Sistemi Biologici del CNR (ISB) Sede di Roma \u2010 Meccanismi di Reazione c\/o Dipartimento di Chimica Sapienza Universit\u00e0 di Roma  Rome Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5952-9927","authenticated-orcid":false,"given":"Emilia","family":"Sicilia","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Technologies Universit\u00e0 della Calabria  Arcavacata di Rende Calabria Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,10,13]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1038\/s41523-024-00644-4","article-title":"Targeting Neddylation and Sumoylation in Chemoresistant Triple Negative Breast Cancer","volume":"10","author":"Powell R. 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R.","year":"2006","journal-title":"The Journal of Chemical Physics"},{"key":"e_1_2_9_36_1","volume-title":"Gaussian 16, Revision C.01","author":"Frisch M. J.","year":"2016"},{"key":"e_1_2_9_37_1","doi-asserted-by":"crossref","first-page":"893","DOI":"10.1021\/cr00005a013","article-title":"A Quantum\u2010Theory of Molecular\u2010Structure and Its Applications","volume":"91","author":"Bader R. F. W.","year":"1991","journal-title":"Chemical Reviews"},{"key":"e_1_2_9_38_1","doi-asserted-by":"crossref","first-page":"10391","DOI":"10.1021\/jp906341r","article-title":"Bond Paths Are Not Chemical Bonds","volume":"113","author":"Bader R. F. W.","year":"2009","journal-title":"The Journal of Physical Chemistry A"},{"key":"e_1_2_9_39_1","unstructured":"A \u2018\u2018critical point\u2019\u2019 (CP rcp) in the\u03c1(r) electron density is a particular point in space in which the first derivatives of the density vanish (i.e. \u2207\u03c1(r) =0 where each individual derivative in the gradient operator \u2207 is zero and not just their sum). The rank of a CP is equal to the number of non\u2010zero eigenvalues of the symmetric matrix known as the Hessian of\u03c1(rcp) [non\u2010zero curvatures of\u03c1(rcp) at the CPs] and signature is the algebraic sum of the signs of eigenvalues. There are then four possible values for CPs of rank three. They are (3 \u22123) (3 \u22121) (3 +1) and (3 +3). In the case of (3 \u22123) all curvatures are negative and\u03c1is a local maximum atrcp. For (3 \u22121) the two curvatures are negative and\u03c1is a maximum atrcplying in the plane defined by their local corresponding axes. Further \u03c1is a minimum at CP along the third axis which is perpendicular to this plane. The (3 +1) CP has two positive curvatures and\u03c1is a minimum at CP in the plane defined by their corresponding axes. Further \u03c1is a maximum at CP along the third axis which is perpendicular to this plane. The (3 +3) CP represents all curvatures are positive and\u03c1is a local minimum atrcp(cage critical points CCPs). The topological distribution of the\u03c1(r) is able to characterize the nuclear positions featuringrcpof kind (3 \u22123) since the nuclei act as the attractors of the gradient of\u03c1distribution of molecules. The presence of a (3 \u22121) CP and related atomic interaction line highlights that electronic charge density is accumulated between the nuclei that are linked by a chemical bond. The (3 +1) CP are typically found in the interior of the ring and are known as ring critical points (RCPs)."},{"key":"e_1_2_9_40_1","doi-asserted-by":"crossref","first-page":"e02546","DOI":"10.1002\/slct.202502546","article-title":"High\u2010Performance Epothilone\u2010Based Microtubule Stabilizers as Anticancer Agents: Insights from DFT\/QTAIM\/MD Computational Modeling","volume":"10","author":"Zazza C.","year":"2025","journal-title":"ChemistrySelect"},{"key":"e_1_2_9_41_1","doi-asserted-by":"crossref","first-page":"e202500682","DOI":"10.1002\/cplu.202500682","article-title":"Benzimidazo[1,2\u2010c]Quinazolines Luminescent Materials: Synthesis, Molecular Packing, and Aggregation Effects","volume":"91","author":"Zazza C.","year":"2026","journal-title":"ChemPlusChem"},{"key":"e_1_2_9_42_1","doi-asserted-by":"crossref","first-page":"e202500074","DOI":"10.1002\/cphc.202500074","article-title":"QTAIM Analysis of a [2]Rotaxane Molecular Shuttle with a 2,2\u2032\u2010Bipyridyl Rigid Core","volume":"26","author":"Zazza C.","year":"2025","journal-title":"ChemPhysChem"},{"key":"e_1_2_9_43_1","doi-asserted-by":"crossref","first-page":"e70244","DOI":"10.1002\/qua.70244","article-title":"Oxoaporphine\u2010Metformin Rhodium(III) Hybrid Ionic Complex With Antidiabetes and Anticancer Effects: New Insights From DFT Computations","volume":"126","author":"Zazza C.","year":"2026","journal-title":"International Journal of Quantum Chemistry"},{"key":"e_1_2_9_44_1","doi-asserted-by":"crossref","first-page":"1257","DOI":"10.1016\/j.bpj.2013.02.011","article-title":"Nanoscale Measurement of the Dielectric Constant of Supported Lipid Bilayers in Aqueous Solutions with Electrostatic Force Microscopy","volume":"104","author":"Gramse G.","year":"2013","journal-title":"Biophysical Journal"},{"key":"e_1_2_9_45_1","doi-asserted-by":"crossref","first-page":"4562","DOI":"10.1021\/ct400433c","article-title":"Hydration of Cisplatin Studied by an Effective Ab Initio Pair Potential Including Solute\u2013Solvent Polarization","volume":"9","author":"Melchior A.","year":"2013","journal-title":"Journal of Chemical Theory and Computation"},{"key":"e_1_2_9_46_1","doi-asserted-by":"crossref","first-page":"1735","DOI":"10.1021\/ct500975a","article-title":"Hydration of Two Cisplatin Aqua\u2010Derivatives Studied by Quantum Mechanics and Molecular Dynamics Simulations","volume":"11","author":"Melchior A.","year":"2015","journal-title":"Journal of Chemical Theory and Computation"},{"key":"e_1_2_9_47_1","unstructured":"Radial Distribution Functions (RDF) for Pt(II)\u2010Ow contacts is bulk water reports maximum values lying in the range between 3.98 and 3.51 \u00c5 [44 45]. The same analysis reports\u2014taking into account an equilibrated 30 ns MD simulations in the middle of the model membrane imposed [24]\u2014a Pt(II)\u2010OW RDF with a maximum at ~2.9 \u00c5 [25]."}],"container-title":["ChemPlusChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cplu.70258","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/cplu.70258","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cplu.70258","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T00:44:37Z","timestamp":1791938677000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cplu.70258"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10]]},"references-count":46,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2026,10]]}},"alternative-id":["10.1002\/cplu.70258"],"URL":"https:\/\/doi.org\/10.1002\/cplu.70258","archive":["Portico"],"relation":{},"ISSN":["2192-6506","2192-6506"],"issn-type":[{"value":"2192-6506","type":"print"},{"value":"2192-6506","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10]]},"assertion":[{"value":"2026-07-16","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-09-18","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-10-13","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70258"}}