Laboratory of Medicinal and Technological Chemistry, University of Brasilia (IQ-UnB), Campus Universitário Darcy Ribeiro, CEP 70904970, P.O. Box 4478, Brasilia-DF, Brazil.
Org Biomol Chem. 2013 Aug 7;11(29):4764-77. doi: 10.1039/c3ob27331h. Epub 2013 May 16.
In the present manuscript, a novel fluorescent chalcone derivative is synthesized and its photophysical properties are fully characterized. The designed fluorophore is applied as a probe to study protein-dye interactions with bovine serum albumin. Circular dichroism gave interesting results on the thermodynamics of the interaction. NMR spectroscopy, especially relaxation measurements, revealed the atoms in the chalcone derivative that interacts with the protein upon binding. Molecular docking calculations indicate that the most favourable binding sites are near the two tryptophan residues. Furthermore, ab initio and DFT calculations offer insights into the reactivity and physicochemical properties of this novel fluorophore.
在本手稿中，合成了一种新型的荧光查尔酮衍生物，并对其光物理性质进行了全面表征。所设计的荧光团被用作探针来研究蛋白质-染料与牛血清白蛋白的相互作用。圆二色性光谱给出了相互作用热力学的有趣结果。NMR 光谱，特别是弛豫测量，揭示了结合时与蛋白质相互作用的查尔酮衍生物的原子。分子对接计算表明，最有利的结合位点在两个色氨酸残基附近。此外，从头算和 DFT 计算为这种新型荧光团的反应性和物理化学性质提供了深入的了解。
