We report findings from our computational and theoretical studies on two series of fluorescence probe molecules for biomedical imaging: oxyluciferin and curcumin derivatives.<br/><br/>To generate oxyluciferin analogs, various electron-donating and electron-withdrawing groups were introduced at different positions on the oxyluciferin molecule. Absorption and emission wavelengths of these analogs in both vacuum and water solvent were computed using the time-dependent density functional theory calculations, where several analogs displayed desired red shift in the excitation wavelength.  Shifts in the excitation energies were analyzed based on the interactions between oxyluciferin and substituent orbitals.<br/><br/>Several curcumin derivatives, named CRANAD molecules, were proposed in recent years as new infrared probes for in vivo detection of amyloid deposits and reactive oxidative species in Alzheimer's Disease. We computed the absorption and emission spectra of several CRANAD molecules, which were found to correlate well with experimental values. The character of electron excitations in these systems will also be analyzed.

Computational and theoretical studies on electron excitations in several oxyluciferin and curcumin derivatives

254th National Meeting (2017)

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