Titre:	Modelling the quenching effect of chloroaluminum phthalocyanine and graphene oxide interactions : implications for phototherapeutic applications
Auteur(s):	Bueno, Fernando Teixeira Sousa, Leonardo Evaristo de Paterno, Leonardo Giordano Baggio, Alan Rocha Silva Filho, Demétrio Antônio da Oliveira Neto, Pedro Henrique de
metadata.dc.identifier.orcid:	https://orcid.org/0000-0002-5880-5325 https://orcid.org/0000-0002-7103-4780 https://orcid.org/0000-0002-8336-7718
metadata.dc.contributor.affiliation:	University of Brasília, Institute of Physics Technical University of Denmark, Department of Energy Conversion and Storage University of Brasília, Institute of Chemistry, Laboratory of Research on Polymers and Nanomaterials University of Brasília, Institute of Chemistry, Laboratory of Research on Polymers and Nanomaterials University of Brasília, Institute of Physics University of Brasília, Institute of Physics
Date de publication:	15-sep-2023
Editeur:	Royal Society of Chemistry
Référence bibliographique:	BUENO, Fernando Teixeira et al. Modelling the quenching effect of chloroaluminum phthalocyanine and graphene oxide interactions: implications for phototherapeut applications. Nanoscale Advances, [S. l.], n. 22, 2023. DOI: https://doi.org/10.1039/D3NA00432E. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2023/na/d3na00432e. Acesso em: 26 set. 2024.
Abstract:	Photodynamic therapy (PDT) and photothermal therapy (PTT) are promising candidates for cancer treatment and their efficiency can be further enhanced by using a combination of both. While chloroaluminum phthalocyanine (AlClPc) has been studied extensively as a photosensitizer in PDT, nanographene oxide (nGO) has shown promise in PTT due to its high absorption of near-infrared radiation. In this work, we investigate the energy transport between AlClPc and nGO for their combined use in phototherapies. We use density functional theory (DFT) and time-dependent DFT to analyze the electronic structure of AlClPc and its interaction with nGO. Based on experimental parameters, we model the system's morphology and implement it in Kinetic Monte Carlo (KMC) simulations to investigate the energy transfer mechanism between the compounds. Our KMC calculations show that the experimentally observed fluorescence quenching requires modeling both the energy transfer from dyes to nGO and a molecular aggregation model. Our results provide insights into the underlying mechanisms responsible for the fluorescence quenching observed in AlClPc/nGO aggregates, which could impact the efficacy of photodynamic therapy.
metadata.dc.description.unidade:	Instituto de Física (IF) Instituto de Química (IQ)
Licença::	(CC BY-NC) This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.
DOI:	https://doi.org/10.1039/D3NA00432E
Collection(s) :	Artigos publicados em periódicos e afins

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