Computational investigation into the fluorescence of luciferin analogues

J Comput Chem. 2019 Jan 15;40(2):527-531. doi: 10.1002/jcc.25745.

Abstract

Luciferin analogues that display bioluminescence at specific wavelengths can broaden the scope of imaging and biological assays, but the need to design and synthesize many new analogues can be time-consuming. Employing a collection of previously synthesized and characterized aminoluciferin analogues, we demonstrate that computational TD-DFT methods can accurately reproduce and further explain the experimentally measured fluorescence wavelengths. The best computational approach yields a correlation with experiment of r = 0.98, which we expect to guide and accelerate the further development of luciferin analogues. © 2018 Wiley Periodicals, Inc.

Keywords: computational; luciferin; photochemistry.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Density Functional Theory*
  • Firefly Luciferin / chemistry*
  • Fluorescence*
  • Molecular Structure

Substances

  • Firefly Luciferin