Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c Probe.
J Phys Chem B
; 127(14): 3119-3125, 2023 04 13.
Article
em En
| MEDLINE
| ID: mdl-37015058
ABSTRACT
The design of novel fibril imaging molecules for medical diagnosis requires the simultaneous optimization of fibril-specific optical properties and binding specificity toward amyloid fibrils. Because of the possibility to monitor internal organs and deep tissues, the two-photon probes that can absorb in the infrared (IR) and near-IR (NIR) region with a significant two-photon absorption cross section are of immense interest. To contribute to this exploration of chemical compounds suitable for two-photon fibril imaging, we have computationally studied the one- and two-photon properties of a donor-acceptor-substituted DANIR-2c probe, which was used for in vivo detection of ß-amyloid deposits using fluorescence spectroscopy. In particular, a multiscale computational approach was employed involving molecular docking, molecular dynamics, hybrid QM/MM molecular dynamics, and coupled-cluster/MM to study the binding of the studied probe to amyloid fibril and its one- and two-photon absorption properties in the fibrillar environment. Multiple binding sites are available for this probe in amyloid fibril, and the one corresponding to the largest binding affinity exhibits also the largest and experimentally meaningful two-photon absorption cross section, thus demonstrating the potential of the studied probe in two-photon microscopy.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Corantes Fluorescentes
/
Amiloide
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article