基于香豆素衍生物的锌离子荧光探针作用机理的理论研究

Theoretical Study of the Sensing Mechanism of Zn^(2+) by Coumarin Derivative-based Fluorescent Probes

荧光探针是一类能够检测环境和生物体中金属离子或化学物质的分子,在医学诊疗和环境监测中都有着广泛的应用。本文采用量子力学中的密度泛函理论(DFT)及含时密度泛函理论(TD-DFT)计算方法,对两种基于香豆素衍生物的荧光探针分子(ZC-F4和ZC-F7)进行研究。该类荧光探针分子以三联吡啶为识别基团,以香豆素衍生物为发光基团,可用于对Zn^(2+)离子的检测。通过优化探针分子的空间结构,分析电子云能级排布和吸收光谱等性质,我们从微观角度进一步揭示了分子几何结构与探针识别特性的关系,阐明了基于香豆素衍生物的锌离子荧光探针的作用机理。并通过比较计算结果与实验测定数据,进一步验证了实验的合理性和科学性,为实验工作者设计新型探针提供了有效理解和帮助。

Two new fluorescent probes, （E）-3-（3-（4-（[2,2′： 6′,2＂-terpyridin]-4′-yl） phenyl） acryloyl）-7-（diethylamino）-2H-chromen-2-one （ZC-F4） and 3-（（4-（[2,2＂ ： 6′,2＂-terpyridin] -4′-yl） phenyl） ethynyl） -7-methoxy-2H-chromen-2-one （ZC-F7）, which are composed of coumarin as fluorophore and terpyridine as receptor, were studied by quantum chemical methods. Here, density functional theory （DFT） and time-dependent density functional theory were applied to obtain the molecular structures and absorption spectrums of ZC-F4 and ZC-F7. Also, the natural transition orbitals （NTOs） and potential energy surface were calculated to understand the mechanism of ZC-F4/ZC-F7 detecting process. Our results confirmed that the sensing mechanism of ZC-F4 and ZC-F7 were based on the fluorescence resonance energy transfer mechanism.