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Acceptor-donor-acceptor-type molecules with large electrostatic potential difference for effective NIR photothermal

Kexin Fan1, Ludan Zhang2, Qinqiu Zhong2

  • 1State Key Laboratory of Chemical Resource Engineering, College of Materials Science and Engineering Beijing University of Chemical Technology, Beijing 100029, China. xubowei@buct.edu.cn.

Journal of Materials Chemistry. B
|May 7, 2024
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Summary

Acceptor-donor-acceptor (A-D-A) small molecules are superior to polymers for creating near-infrared absorbing photothermal agents. Y6 nanoparticles demonstrate high efficiency for photothermal therapy, effectively killing cancer cells.

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Area of Science:

  • Materials Science
  • Nanotechnology
  • Biomedical Engineering

Background:

  • Acceptor-donor-acceptor (A-D-A) molecules are promising for near-infrared (NIR) absorbing photothermal agents (PTAs).
  • The influence of electrostatic potential (ESP) distribution on A-D-A photosensitizers for photothermal therapy (PTT) is underexplored.
  • Optimizing molecular design is crucial for enhancing PTA performance.

Purpose of the Study:

  • To compare ESP distribution in A-D-A small molecules versus polymers for NIR PTA development.
  • To investigate the impact of ESP on optical properties and photothermal conversion efficiency (PCE).
  • To evaluate the PTT efficacy of novel A-D-A-based nanoparticles.

Main Methods:

  • Density functional theory (DFT) calculations to analyze ESP distribution.
  • Synthesis and characterization of A-D-A-type small molecule and polymer nanoparticles (NPs).
  • Optical property measurements (extinction coefficient, absorption spectra) and PCE determination.
  • In vitro evaluation of PTT efficacy using 4T1 cancer cells.

Main Results:

  • DFT calculations revealed larger ESP differences in A-D-A small molecules, promoting tighter packing and stronger NIR absorbance compared to polymers.
  • Y6 nanoparticles exhibited a significant bathochromic shift to 822 nm and extended NIR-II emission to 1400 nm.
  • Y6 NPs achieved a high extinction coefficient (5.69 L g⁻¹ cm⁻¹) and PCE (66.3%).
  • Y6 NPs demonstrated potent in vitro PTT, achieving a 93.4% cancer cell death rate.

Conclusions:

  • A-D-A small molecules offer superior ESP distribution for designing high-performance NIR PTAs.
  • Y6 nanoparticles represent a highly efficient material for NIR-absorbing PTAs and PTT applications.
  • The findings provide valuable insights for developing advanced photosensitizers for cancer therapy.