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Computational modeling of curcumin-based fluorescent probe molecules. / Satalkar, Vardhan; Rusmore, Theo A.; Phillips, Elizabeth et al.

In: Theoretical Chemistry Accounts, Vol. 138, No. 2, 29, 23.01.2019.

Research output: Contribution to journal › Article › peer-review

Harvard

Satalkar, V, Rusmore, TA, Phillips, E, Pan, X, Benassi, E, Wu, Q, Ran, C & Shao, Y 2019, 'Computational modeling of curcumin-based fluorescent probe molecules', Theoretical Chemistry Accounts, vol. 138, no. 2, 29. https://doi.org/10.1007/s00214-019-2415-4

APA

Satalkar, V., Rusmore, T. A., Phillips, E., Pan, X., Benassi, E., Wu, Q., Ran, C., & Shao, Y. (2019). Computational modeling of curcumin-based fluorescent probe molecules. Theoretical Chemistry Accounts, 138(2), [29]. https://doi.org/10.1007/s00214-019-2415-4

Vancouver

Satalkar V, Rusmore TA, Phillips E, Pan X, Benassi E, Wu Q et al. Computational modeling of curcumin-based fluorescent probe molecules. Theoretical Chemistry Accounts. 2019 Jan 23;138(2):29. doi: 10.1007/s00214-019-2415-4

Author

Satalkar, Vardhan ; Rusmore, Theo A. ; Phillips, Elizabeth et al. / Computational modeling of curcumin-based fluorescent probe molecules. In: Theoretical Chemistry Accounts. 2019 ; Vol. 138, No. 2.

BibTeX

@article{3cde8053e83a482d903adad820c88a36,
title = "Computational modeling of curcumin-based fluorescent probe molecules",
abstract = "In recent years, a series of curcumin analogs have been designed as fluorescent probes for detecting and imaging A β peptide aggregates and reactive oxygen species (ROS) in Alzheimer{\textquoteright}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.",
keywords = "Alzheimer{\textquoteright}s disease, Fluorescence, TDDFT, ANALOGS, ALZHEIMERS-DISEASE, CROSS-LINKING, OXIDATIVE STRESS HYPOTHESIS, THERAPY, AMYLOID-BETA, PROGRESS, IN-VIVO DETECTION, DENSITY-FUNCTIONAL THEORY, ENERGIES, Alzheimer's disease",
author = "Vardhan Satalkar and Rusmore, {Theo A.} and Elizabeth Phillips and Xiaoliang Pan and Enrico Benassi and Qin Wu and Chongzhao Ran and Yihan Shao",
note = "Publisher Copyright: {\textcopyright} 2019, Springer-Verlag GmbH Germany, part of Springer Nature.",
year = "2019",
month = jan,
day = "23",
doi = "10.1007/s00214-019-2415-4",
language = "English",
volume = "138",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer Nature",
number = "2",

}

RIS

TY - JOUR

T1 - Computational modeling of curcumin-based fluorescent probe molecules

AU - Satalkar, Vardhan

AU - Rusmore, Theo A.

AU - Phillips, Elizabeth

AU - Pan, Xiaoliang

AU - Benassi, Enrico

AU - Wu, Qin

AU - Ran, Chongzhao

AU - Shao, Yihan

N1 - Publisher Copyright: © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.

PY - 2019/1/23

Y1 - 2019/1/23

N2 - In recent years, a series of curcumin analogs have been designed as fluorescent probes for detecting and imaging A β 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.

AB - In recent years, a series of curcumin analogs have been designed as fluorescent probes for detecting and imaging A β 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.

KW - Alzheimer’s disease

KW - Fluorescence

KW - TDDFT

KW - ANALOGS

KW - ALZHEIMERS-DISEASE

KW - CROSS-LINKING

KW - OXIDATIVE STRESS HYPOTHESIS

KW - THERAPY

KW - AMYLOID-BETA

KW - PROGRESS

KW - IN-VIVO DETECTION

KW - DENSITY-FUNCTIONAL THEORY

KW - ENERGIES

KW - Alzheimer's disease

UR - http://www.scopus.com/inward/record.url?scp=85060433654&partnerID=8YFLogxK

U2 - 10.1007/s00214-019-2415-4

DO - 10.1007/s00214-019-2415-4

M3 - Article

AN - SCOPUS:85060433654

VL - 138

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 2

M1 - 29

ER -

ID: 18296997