State Key Laboratory of High-efficiency Coal Utilization and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China; International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
State Key Laboratory of High-efficiency Coal Utilization and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2018 Oct 5;203:229-235. doi: 10.1016/j.saa.2018.05.086. Epub 2018 May 28.
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.
在这项研究中，通过理论模拟探讨了一系列水溶性三苯基胺（TP）光敏剂（Ps）的治疗活性。使用密度泛函理论及其时间相关扩展（DFT、TD-DFT）计算了决定 Ps 效率的关键光物理参数，如吸收电子光谱、单重态-三重态能隙和自旋轨道矩阵元。计算结果表明，这些 TP 光敏剂在近红外区域（NIR）具有较大的双光子吸收截面，从第一单重激发态到低能三重激发态的高效系间窜越（ISC）跃迁以及产生活性氧物种（ROS）的充足能量。这些合适的特性使得这些 TP 系列在双光子光动力疗法（PDT）中具有广阔的应用前景。这里研究的 TP 光敏剂原则上扩展了双光子 PDT 在水溶液中的应用范围。
