Alzheimer’s disease (AD) is one of the most common forms of senile disease. In recent years, the incidence of AD has been increasing significantly with the acceleration of the aging process of the global population. However, current clinical drugs can only alleviate the symptoms of AD patients without healing the disease fundamentally. Therefore, it is of great significance to develop an effective small molecule diagnostic reagent for the early diagnosis of AD. In this paper, we employ an integrated approach, including molecular docking simulation and quantum mechanics/molecular mechanics calculation, to investigate the sensing performance of a series of donor–acceptor structural probes for the marker protein of AD (β-amyloid). Results show that the probes display evident fluorescence enhancement when bound to the β-amyloid, suggesting the effect of the environment on the molecular properties. Especially, the two-photon absorption cross-section of the probes increase drastically in the β-amyloid compared to that in vacuum, which results from the larger electron delocalization and dipole moment in the fibrillary-like environment. Thus, one can propose that the studied probes are capable of application in two-photon fluorescent imaging, particularly those containing naphthalene rings as the donor or with a longer spacer group. Our calculations elucidate the experimental measurements reasonably, and further establish possible structure–property relationships that can be used to design novel biocompatible two-photon fluorescent probes for the diagnosis of Alzheimer’s.
Conventional thermoluminescence (TL) dosimeters, a type
of off-line
radiation detection device, are made of inorganic materials that usually
require high synthesis temperatures (above 600 °C) and exhibit
a multiple peak glow curve with an unclear structure–property
relationship, posing an urgent need to seek new TL materials. Here,
we presented the first case of applying metal–organic frameworks
(MOFs) as a new material platform to construct a TL dosimeter. Synthesized
at mild conditions (around 100 °C), the MOF-based TL material
exhibits a single peak glow curve, high X-ray attenuation efficiency,
and excellent dose–response linearity ranging from 0.01 to
10 Gy. The crystalline nature of MOFs associated with unambiguous
structural information enables TL mechanism elucidation by theoretical
calculations, which indicate that in SCU-300 the stable free radicals
responsible for emitting visible light when heated are attributed
to the charge transform (CT) from the anionic carboxyl groups to the
centrosymmetric benzene ring. Furthermore, micron-sized SCU-300 single
crystals were subjected to a point dose monitoring experiment based
on a simulated eyeball model, and the measured doses match well (error
<4%) with those by Monte Carlo calculations.
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