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New Hybrid Compound Candidate as Photothermal Agent Based on DPP Derivatives and Toluidine Blue: A Theoretical Perspective

Yoshinaga, Mariana ; Rocha, Willian R.

Photochemistry and photobiology, 2023-11, Vol.99 (6), p.1429-1437 [Periódico revisado por pares]

United States: Blackwell Publishing Ltd

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  • Título:
    New Hybrid Compound Candidate as Photothermal Agent Based on DPP Derivatives and Toluidine Blue: A Theoretical Perspective
  • Autor: Yoshinaga, Mariana ; Rocha, Willian R.
  • Assuntos: Absorption spectra ; Carcinogens ; Density functional theory ; Electronic structure ; Fluorescence ; Mathematical analysis ; Molecular structure ; Near infrared radiation ; Pharmacokinetics ; Photodynamic therapy ; Rate constants ; Toluidine ; Toluidine blue ; Toxicity
  • É parte de: Photochemistry and photobiology, 2023-11, Vol.99 (6), p.1429-1437
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: In this article, the synthesis of a new hybrid compound, candidate as photothermal agent, is proposed, based on TDPP (3,6‐di(thiophene‐2‐yl)‐2,5‐dihydropyrrolo[3,4‐c]pyrrole‐1,4‐dione) and toluidine blue. Electronic structure calculations at the DFT, TD‐DFT and CCSD level of theories were performed to obtain ground and excited states molecular structures, photophysical properties and absorption spectrum of the hybrid and the starting compounds. Additionally, ADMET calculations were performed to predict the pharmacokinetic, metabolic and toxicity properties of the proposed compound. The results showed that the proposed compound is a strong candidate for photothermal agent since (1) it absorbs close to the near‐infrared region, (2) it has low fluorescence and intersystem crossing rate constants, (3) it has accessible conical intersection with low energy barrier, (4) the compound shows lower toxicity than the well know compound toluidine blue, which is used in photodynamic therapy, (5) the compound does not show carcinogenic potential, and (6) it obeys the Lipinski's rule of five, used as a reference for the design of new pharmaceuticals. A new hybrid compound based on toluidine blue and TDPP derivative is predicted to be an efficient molecule to convert light to heat and is a strong candidate to be used as photothermal sensitizer.
  • Editor: United States: Blackwell Publishing Ltd
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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