期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 13, 期 35, 页码 8312-8318出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c02287
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资金
- NIH [2P20 GM103440-14A1]
- NSF EPSCoR [IIA-1301726]
By using TD-DFT calculations and synthesis methods, we have generated the brightest series of pyronin fluorophores to date, offering significant improvement over the traditional pyronin Y and pyronin B for molecular staining applications.
The pyronin class of fluorophores serves a critical role in numerous imaging applications, particularly involving preferential staining of RNA through base pair intercalation. Despite this important role in molecular staining applications, the same set of century-old pyronins (i.e., pyronin Y (PY) and pyronin B (PB)), which possess relatively low fluorophore brightness, are still predominantly being used due to the lack of methodology for generating enhanced variants. Here, we use TD-DFT calculations of interconversion energies between structures on the S-1 surface as a preliminary means to evaluate fluorophore brightness for a proposed set of pyronins containing variable substitution patterns at the 2, 3, 6, and 7 positions. Using a nucleophilic aromatic substitution/hydride addition approach, we synthesized the same set of pyronins and demonstrate that quantum-mechanical computations are useful for predicting fluorophore performance. We produced the brightest series of pyronin fluorophores described to date, which possess considerable gains over PY and PB.
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