Please use this identifier to cite or link to this item: https://hdl.handle.net/10316/112584
DC FieldValueLanguage
dc.contributor.authorFilipe, Hugo A. L.-
dc.contributor.authorMoreira, André F.-
dc.contributor.authorMiguel, Sónia P.-
dc.contributor.authorRibeiro, Maximiano P.-
dc.contributor.authorCoutinho, Paula-
dc.date.accessioned2024-02-01T10:43:42Z-
dc.date.available2024-02-01T10:43:42Z-
dc.date.issued2023-06-30-
dc.identifier.issn1999-4923pt
dc.identifier.urihttps://hdl.handle.net/10316/112584-
dc.description.abstractCancer is considered a major societal challenge for the next decade worldwide. Developing strategies for simultaneous diagnosis and treatment has been considered a promising tool for fighting cancer. For this, the development of nanomaterials incorporating prototypic near-infrared (NIR)-light responsive probes, such as heptamethine cyanines, has been showing very promising results. The heptamethine cyanine-incorporating nanomaterials can be used for a tumor's visualization and, upon interaction with NIR light, can also produce a photothermal/photodynamic effect with a high spatio-temporal resolution and minimal side effects, leading to an improved therapeutic outcome. In this work, we studied the interaction of 12 NIR-light responsive probes with lipid membrane models by molecular dynamics simulations. We performed a detailed characterization of the location, orientation, and local perturbation effects of these molecules on the lipid bilayer. Based on this information, the probes were divided into two groups, predicting a lower and higher perturbation of the lipid bilayer. From each group, one molecule was selected for testing in a membrane leakage assay. The experimental data validate the hypothesis that molecules with charged substituents, which function as two polar anchors for the aqueous phase while spanning the membrane thickness, are more likely to disturb the membrane by the formation of defects and pores, increasing the membrane leakage. The obtained results are expected to contribute to the selection of the most suitable molecules for the desired application or eventually guiding the design of probe modifications for achieving an optimal interaction with tumor cell membranes.pt
dc.language.isoengpt
dc.publisherMDPIpt
dc.relationThis work was supported by the projects ZAPGO (PTDC/NAN-MAT/28989/2017) funded by FEDER, through COMPETE2020—Programa Operacional Competitividade e Internacionalização (POCI-01-0145-FEDER-031598), by national funds (OE) through the Portuguese Foundation for Science and Technology (FCT/MCTES), and by the Programa Operacional Regional do Centro (CENTRO-04-3559-FSE-000162), within the European Social Fund (ESF). This work was also developed within the scope of the CICS-UBI projects UIDB/00709/2020 and UIDP/00709/2020, financed by national funds through the Portuguese Foundation for Science and Technology/MCTES.pt
dc.rightsopenAccesspt
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt
dc.subjectnear-infrared (NIR)-light responsive probespt
dc.subjectlipid membranespt
dc.subjectmolecular dynamics simulationspt
dc.subjectphotothermal therapy (PTT)pt
dc.subjectphotodynamic therapy (PDT)pt
dc.titleInteraction of Near-Infrared (NIR)-Light Responsive Probes with Lipid Membranes: A Combined Simulation and Experimental Studypt
dc.typearticle-
degois.publication.firstPage1853pt
degois.publication.issue7pt
degois.publication.titlePharmaceuticspt
dc.peerreviewedyespt
dc.identifier.doi10.3390/pharmaceutics15071853pt
degois.publication.volume15pt
dc.date.embargo2023-06-30*
uc.date.periodoEmbargo0pt
item.grantfulltextopen-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.openairetypearticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextCom Texto completo-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0001-6935-4307-
Appears in Collections:I&D CQC - Artigos em Revistas Internacionais
FCTUC Química - Artigos em Revistas Internacionais
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