期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 59, 期 10, 页码 4393-4401出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.9b00614
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资金
- National Natural Science Foundation of China [11764026]
- FEDER through NORTE2020 [NORTE-01-0145-FEDER-000028]
- FEDER through COMPETE2020
- FCT/MEC (PIDDAC)
- FEDER through COMPETE-POFC
- FCT [CEECIND/01425/2017]
- FCT (Lisbon, Portugal) [SFRH/BD/143211/2019]
- [POCI-01-0145-FEDER-006980]
- [PTDC/QEQ-QFI/0289/2014]
- Fundação para a Ciência e a Tecnologia [SFRH/BD/143211/2019, PTDC/QEQ-QFI/0289/2014] Funding Source: FCT
Cypridina bioluminescence has been increasingly used in bioimaging, bioanalysis, and biomedicine, due to high quantum yield and high signal-to-noise ratio. However, there is still no consensus regarding different aspects of the chemiluminescent mechanism of this system, which impairs the development of new applications. Herein, we have used a theoretical DFT and TD-DFT approach to (i) determine the identity of the dioxetanone species responsible for efficient chemiexcitation and (ii) identify the bioluminescent emitter and determine if light-emission occurs from the fluorescent or chemiluminescent state. Our results demonstrate that upon oxygenation of the imidazopyrazinone scaffold, a dioxetanone with a neutral amide group and a cationic guanidinopropyl group is formed. This species is efficiently chemiexcited (with no obvious charge transfer step) to the corresponding oxyluciferin with a neutral amide and cationic guanidinopropyl groups. After the dark chemiluminescent state, this oxyluciferin species is converted into a bright blue-emitting fluorescent state.
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