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Computational investigation into the fluorescence of luciferin analogues.

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.

SUBMITTER: Vreven T

PROVIDER: S-EPMC6296777 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature

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Computational investigation into the fluorescence of luciferin analogues.

Vreven Thom T Miller Stephen C SC

Journal of computational chemistry 20190101 2

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 correlati ...[more]

PMID: 30548653

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