open access publication

Article, 2023

Modelling the quenching effect of chloroaluminum phthalocyanine and graphene oxide interactions: implications for phototherapeutic applications

Nanoscale Advances, ISSN 2516-0230, Volume 5, 22, Pages 6053-6060, 10.1039/d3na00432e

Contributors

Bueno, Fernando Teixeira [1] De Sousa, Leonardo Evaristo 0000-0002-5880-5325 [2] Paterno, Leonardo Giordano 0000-0001-7716-0318 [1] Baggio, Alan Rocha 0000-0003-1291-6318 [1] Da Silva Filho, Demétrio Antônio 0000-0002-7103-4780 [1] De Oliveira Neto, Pedro Henrique (Corresponding author) [1]

Affiliations

  1. [1] University of Brasília
    2. [NORA names: Brazil; America, South];
  2. [2] Technical University of Denmark
    3. [NORA names: DTU Technical University of Denmark; University; Denmark; Europe, EU; Nordic; OECD]

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.

Keywords

AlClPc, Carlo, Monte Carlo, NGOs, absorption, absorption of near-infrared radiation, aggregation, aggregation model, applications, calculations, cancer, cancer treatment, chloroaluminum phthalocyanine, combination, compounds, density, density functional theory, dye, efficacy, efficacy of photodynamic therapy, efficiency, electronic structure, energy, energy transfer, energy transfer mechanism, energy transport, experimental parameters, fluorescence, fluorescence quenching, functional theory, graphene, interaction, kinetic Monte Carlo, kinetic Monte Carlo calculations, kinetics, mechanism, model, molecular aggregate models, morphology, nanographene oxide, near-infrared radiation, oxidation, oxide interaction, parameters, photodynamic therapy, photosensitizer, phototherapeutic applications, phototherapy, photothermal therapy, phthalocyanine, quenching, quenching effect, radiation, results, system, system morphology, theory, therapy, time-dependent density functional theory, transfer, transfer mechanism, transport, treatment

Funders

  • National Council for Scientific and Technological Development
  • Foundation for Research Support of the Federal District

Data Provider: Digital Science

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