title: Computational design of two-photon fluorescent probes for intracellular free zinc ions.
abstract: Two-photon fluorescence probes used in two-photon fluorescence microscopy (TPM) can achieve intact tissue imaging without destruction. Therefore, for a long time, TPM has been an important tool in biology and medicine. In this background via a quantum chemical method, a series of zinc ion probe molecules using N,N-di(2-picolyl)ethylenediamine (DPEN) as the recognition group were studied, which are based on the photoinduced electron transfer (PET) mechanism. The fact that the one-photon absorption peak is almost unchanged and the fluorescence emission intensity increased significantly upon coordination with a zinc ion reveals that these probes can be PET fluorescent bioimaging reagents. And it is predicted that when the chemically modified probe molecule is incorporated with Zn(2+), the two-photon absorption (TPA) cross-section (δmax) will greatly increase and the TPA peak will be in the near-infrared region. The molecules after changing the fluorophore become more suitable for probing Zn(2+) in vivo, and a modification at the end of the fluorophore can fine-tune the fluorescence and TPA properties. The detailed investigations will provide a theoretical basis for synthesizing new zinc-ion-responsive two-photon fluorescent probes.
authors: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University , Changchun, 130023 People's Republic of China.
authors: Dan
authors: D
authors: Wang
authors: Jing-fu
authors: JF
authors: Guo
authors: Ai-Min
authors: AM
authors: Ren
authors: Shuang
authors: S
authors: Huang
authors: Li
authors: L
authors: Zhang
authors: Ji-Kang
authors: JK
authors: Feng
mesh_terms: D003198:Computer Simulation; D004579:Electron Transport; D005029:Ethylenediamines / Q000737:chemistry*; D005453:Fluorescence; D005456:Fluorescent Dyes / Q000737:chemistry*; D008856:Microscopy, Fluorescence; D008956:Models, Chemical; D015394:Molecular Structure; D017785:Photons; D011789:Quantum Theory; D015032:Zinc / Q000737:chemistry*
chemical_list: D005029:Ethylenediamines; D005456:Fluorescent Dyes; D015032:Zinc