Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 138, Issue 2, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-019-2415-4
Keywords
Fluorescence; Alzheimer's disease; TDDFT
Categories
Funding
- Department of Energy [DE-SC0011297]
- University of Oklahoma start-up fund
- NIH [R01AG055413]
- U.S. DOE Office of Science Facility, at the Brookhaven National Laboratory [DE-SC0012704]
- U.S. Department of Energy (DOE) [DE-SC0011297] Funding Source: U.S. Department of Energy (DOE)
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In recent years, a series of curcumin analogs have been designed as fluorescent probes for detecting and imaging A peptide aggregates and reactive oxygen species (ROS) in Alzheimer's disease (AD) brains. In order to gain a better understanding of the photophysical properties of these probe molecules, a systematical computational investigation was performed using the time-dependent density functional theory (TDDFT) calculations. Computed absorption and emission wavelengths well reproduced the spectral shifts among the curcumin analogs. In particular, for a recently proposed pair of probe molecules, CRANAD-5 and CRANAD-61, for sensing ROS in preclinical studies of AD brains, their emission wavelength difference was found to arise from a delocalization of the lowest unoccupied molecular orbital of CRANAD-61 from the curcuminoid backbone to the oxalate moiety. Overall, this study reaffirms the value of employing TDDFT calculations to assist the design of new curcumin-based fluorescence probes for AD research.
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