A theoretical study of a series of water-soluble triphenylamine photosensitizers for two-photon photodynamic therapy

作者：Wang, Xin; Yin, Xue; Lai, Xiao-Yong; Liu, Ying-Tao^*

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2018, 203: 229-235.

DOI：10.1016/j.saa.2018.05.086

• Density functional theory
• Two-photon photodynamic therapy
• Triphenylamine photosensitizers
• Absorption electronic spectra

In this study, the therapeutic activity of a series of water-soluble triphenylamine (TP) photosensitizers (Ps) was explored by using theoretical simulations. The key photophysical parameters which determined the efficiency of Ps, such as absorption electronic spectra, singlet-triplet energy gaps and spin-orbit matrix elements were calculated at density functional theory and its time-dependent extension (DFT,TD-DFT). The calculated results showed that these TP photosensitizers possessed large two-photon absorption cross-section in the near infrared region (NIR), efficient intersystem crossing (ISC) transition from the first singlet excited state to the low lying triplet excited states and sufficient energy for generating reactive oxygen species ( ROS). These suitable features made these TP series holding great promise for applications in two-photon photodynamic therapy (PDT). These TP photosensitizers studied here in principle extended the application range of two-photon PDT in water solution.

• 出版日期2018-10-5
• 单位吉林大学; 宁夏大学