DataSheet1_Theoretical investigation on a simple turn on fluorescent probe for detection of biothiols based on coumarin unit.docx

The discovery of a simple and efficient detection method for biothiols would be scientifically significant due to the crucial role of them in various physiological processes. Recently, a simple fluorescent probe, DEMCA-NBSC, based on coumarin fragments, was developed by Ding et al., and provided an efficient way for real-time sensing of biothiols both in vivo and vitro. Theoretical insights to the fluorescence sensing mechanism of the probe were provided in this work. Details of the electron transfer process in the probe under optical excitation and the fluorescent character of the probe were analyzed using a quantum mechanical method. All these theoretical results could inspire the development of a highly convenient and efficient fluorescent probe to sense biothiols both in vivo and vitro.

鉴于生物硫醇(biothiols)在多种生理过程中发挥的关键作用，开发简便高效的生物硫醇检测方法具有重要的科学意义。近期，丁等人开发了一种基于香豆素(coumarin)片段的简便荧光探针(fluorescent probe) DEMCA-NBSC，为体外(in vitro)和体内(in vivo)的生物硫醇实时传感提供了高效途径。本研究针对该探针的荧光传感机制提供了理论阐释，并采用量子力学方法(quantum mechanical method)分析了该探针在光激发(optical excitation)条件下的电子转移过程细节及其荧光特性。上述理论研究结果可为开发适用于体内外生物硫醇传感的便捷高效荧光探针提供思路。