Computational modeling of curcumin-based fluorescent probe molecules

Vardhan Satalkar, Theo A. Rusmore, Elizabeth Phillips, Xiaoliang Pan, Enrico Benassi, Qin Wu, Chongzhao Ran, Yihan Shao

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


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.

Original languageEnglish
Article number29
JournalTheoretical Chemistry Accounts
Issue number2
Publication statusPublished - 1 Feb 2019


  • Alzheimer’s disease
  • Fluorescence

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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