Computational modeling of curcumin-based fluorescent probe molecules
| العنوان: | Computational modeling of curcumin-based fluorescent probe molecules |
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| المؤلفون: | Xiaoliang Pan, Theo A. Rusmore, Enrico Benassi, Vardhan Satalkar, Yihan Shao, Elizabeth Phillips, Chongzhao Ran, Qin Wu |
| المصدر: | Theoretical Chemistry Accounts. 138 |
| بيانات النشر: | Springer Science and Business Media LLC, 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | 010304 chemical physics, Time-dependent density functional theory, 010402 general chemistry, Photochemistry, 01 natural sciences, Fluorescence, 0104 chemical sciences, chemistry.chemical_compound, chemistry, 0103 physical sciences, Curcumin, Moiety, Molecule, Density functional theory, Curcuminoid, Physical and Theoretical Chemistry, HOMO/LUMO |
| الوصف: | In recent years, a series of curcumin analogs have been designed as fluorescent probes for detecting and imaging $${\text {A}}\beta$$ 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. |
| تدمد: | 1432-2234 1432-881X |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_________::d8e32e5b9716adbe1308b1861dc552b1Test https://doi.org/10.1007/s00214-019-2415-4Test |
| حقوق: | CLOSED |
| رقم الانضمام: | edsair.doi...........d8e32e5b9716adbe1308b1861dc552b1 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14322234 1432881X |
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