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Absorption Spectra for Firefly Bioluminescence Substrate Analog: TokeOni in Various pH Solutions
Photochemistry and Photobiology ( IF 2.6 ) Pub Date : 2021-06-03 , DOI: 10.1111/php.13458 Haruhisa Ogawa 1 , Ryohei Ono 1, 2 , Yoshifumi Noguchi 3 , Nobuo Kitada 4, 5 , Ryohei Saito-Moriya 6 , Shojiro A Maki 4, 5 , Hidefumi Akiyama 2, 7 , Hideyuki Itabashi 1 , Miyabi Hiyama 1, 2
Photochemistry and Photobiology ( IF 2.6 ) Pub Date : 2021-06-03 , DOI: 10.1111/php.13458 Haruhisa Ogawa 1 , Ryohei Ono 1, 2 , Yoshifumi Noguchi 3 , Nobuo Kitada 4, 5 , Ryohei Saito-Moriya 6 , Shojiro A Maki 4, 5 , Hidefumi Akiyama 2, 7 , Hideyuki Itabashi 1 , Miyabi Hiyama 1, 2
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AkaLumine hydrochloride, named TokeOni, is one of the firefly luciferin analogs, and its reaction with firefly luciferase produces near-infrared (NIR) bioluminescence. Prior to studying the bioluminescence mechanism, basic knowledge about the chemical structures, electronic states, and absorption properties of TokeOni at various pH values of solution has to be acquired. In this paper, the absorption spectra for TokeOni and AkaLumine at pH 2–10 were measured. Density functional theory (DFT) calculations, time-dependent DFT calculations, and the vibrational analyses were carried out. The absorption spectra indicate that the chemical forms of TokeOni in solutions are same as those of AkaLumine. The peaks at pH 7–10 in the absorption spectra correspond to the excitation from the ground state of a carboxylate anion of AkaLumine, the peak at pH 2 corresponds to the excitation from the ground state of a carboxylate anion with an N-protonated thiazoline ring and N-protonated dimethylamino group of AkaLumine, and the peak at pH 4 corresponds to the excitation from the ground state of a carboxylate anion with an N-protonated thiazoline ring of AkaLumine.
中文翻译：
萤火虫生物发光底物模拟物的吸收光谱：TokeOni 在各种 pH 溶液中
AkaLumine 盐酸盐，命名为 TokeOni，是萤火虫萤光素类似物之一，它与萤火虫萤光素酶的反应产生近红外 (NIR) 生物发光。在研究生物发光机制之前，必须获得有关 TokeOni 在各种 pH 值溶液中的化学结构、电子状态和吸收特性的基本知识。在本文中，测量了 TokeOni 和 AkaLumine 在 pH 2-10 下的吸收光谱。进行了密度泛函理论 (DFT) 计算、时间相关 DFT 计算和振动分析。吸收光谱表明TokeOni在溶液中的化学形态与AkaLumine相同。吸收光谱中 pH 7-10 处的峰对应于 AkaLumine 羧酸根阴离子的基态激发，
更新日期：2021-06-03
中文翻译：
萤火虫生物发光底物模拟物的吸收光谱：TokeOni 在各种 pH 溶液中
AkaLumine 盐酸盐，命名为 TokeOni，是萤火虫萤光素类似物之一，它与萤火虫萤光素酶的反应产生近红外 (NIR) 生物发光。在研究生物发光机制之前，必须获得有关 TokeOni 在各种 pH 值溶液中的化学结构、电子状态和吸收特性的基本知识。在本文中，测量了 TokeOni 和 AkaLumine 在 pH 2-10 下的吸收光谱。进行了密度泛函理论 (DFT) 计算、时间相关 DFT 计算和振动分析。吸收光谱表明TokeOni在溶液中的化学形态与AkaLumine相同。吸收光谱中 pH 7-10 处的峰对应于 AkaLumine 羧酸根阴离子的基态激发，
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