Thermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes

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dc.contributor.affiliationRojas-Valencia, N., Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, 050010, Colombia, Facultad de Ciencias Básicas, Universidad de Medellín, Carrera 87 No. 30-65, Medellín, 050026, Colombia, Escuela de Ciencias y Humanidades, Departamento de Ciencias Básicas, Universidad Eafit, Medellín, AA 3300, Colombia
dc.contributor.affiliationGómez, S., Scuola Normale Superiore, Classe di Scienze, Piazza dei Cavalieri 7, Pisa, 56126, Italy
dc.contributor.affiliationNúñez-Zarur, F., Facultad de Ciencias Básicas, Universidad de Medellín, Carrera 87 No. 30-65, Medellín, 050026, Colombia
dc.contributor.affiliationCappelli, C., Scuola Normale Superiore, Classe di Scienze, Piazza dei Cavalieri 7, Pisa, 56126, Italy
dc.contributor.affiliationHadad, C., Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, 050010, Colombia
dc.contributor.affiliationRestrepo, A., Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, 050010, Colombia
dc.contributor.authorRojas-Valencia N
dc.contributor.authorGómez S
dc.contributor.authorNúñez-Zarur F
dc.contributor.authorCappelli C
dc.contributor.authorHadad C
dc.contributor.authorRestrepo A.
dc.date.accessioned2022-09-14T14:34:17Z
dc.date.available2022-09-14T14:34:17Z
dc.date.issued2021
dc.descriptionThe insertion process of Naproxen into model dimyristoylphosphatidylcholine (DMPC) membranes is studied by resorting to state-of-the-art classical and quantum mechanical atomistic computational approaches. Molecular dynamics simulations indicate that anionic Naproxen finds an equilibrium position right at the polar/nonpolar interphase when the process takes place in aqueous environments. With respect to the reference aqueous phase, the insertion process faces a small energy barrier of ≈5 kJ mol-1and yields a net stabilization of also ≈5 kJ mol-1. Entropy changes along the insertion path, mainly due to a growing number of realizable microstates because of structural reorganization, are the main factors driving the insertion. An attractive fluxional wall of noncovalent interactions is characterized by all-quantum descriptors of chemical bonding (natural bond orbitals, quantum theory of atoms in molecules, noncovalent interaction, density differences, and natural charges). This attractive wall originates in the accumulation of tiny transfers of electron densities to the interstitial region between the fragments from a multitude of individual intermolecular contacts stabilizing the tertiary drug/water/membrane system. © 2021 American Chemical Societyeng
dc.identifier.doi10.1021/acs.jpcb.1c06766
dc.identifier.instnameinstname:Universidad de Medellínspa
dc.identifier.issn15206106
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellínspa
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.urihttp://hdl.handle.net/11407/7605
dc.language.isoeng
dc.publisherAmerican Chemical Societyspa
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.publisher.programCiencias Básicasspa
dc.relation.citationendpage10391
dc.relation.citationissue36
dc.relation.citationstartpage10383
dc.relation.citationvolume125
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85115955204&doi=10.1021%2facs.jpcb.1c06766&partnerID=40&md5=aaf3be1a83deb4d0ffd7ca6981ea003a
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dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.sourceJournal of Physical Chemistry B
dc.subject.proposalComputation theoryeng
dc.subject.proposalCytologyeng
dc.subject.proposalIonseng
dc.subject.proposalMolecular dynamicseng
dc.subject.proposalQuantum theoryeng
dc.subject.proposalThermodynamicseng
dc.subject.proposalAtomisticseng
dc.subject.proposalComputational approacheng
dc.subject.proposalDimyristoylphosphatidylcholineeng
dc.subject.proposalInsertion processeng
dc.subject.proposalIntermolecular interactionseng
dc.subject.proposalNaproxenseng
dc.subject.proposalNon-covalent interactioneng
dc.subject.proposalQuantum mechanicaleng
dc.subject.proposalState of the arteng
dc.subject.proposalThermodynamic interactionseng
dc.subject.proposalChemical bondseng
dc.titleThermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes
dc.typeArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_6501
dc.type.driverinfo:eu-repo/semantics/article
dc.type.localArtículospa
dc.type.versioninfo:eu-repo/semantics/publishedVersion

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