Adenosine, as a basic nucleoside element and neurotransmitter, plays a variety of roles in regulating human biological functions. Its conformational state and preference are significant for the biological activities. In this work, terahertz (THz) fingerprint spectrum of adenosine is obtained by a broadband air-plasma THz time-domain spectroscopy system in the range of 0.5 ~ 13 THz. The density function theory (DFT) calculation is performed to analyze the vibrational properties of adenosine. The intra- and intermolecular weak interactions related to the vibrational modes are revealed and visualized by reduced density gradient (RDG). The results show that the different absorption peaks in the THz spectrum correspond to molecular specific vibration. The intra- and intermolecular vibrations of adenosine exhibit tight coupling. Hydrogen bonds make important contributions to the vibrations in the THz band. The deformation of the purine ring and different vibrations of the ribose group directly influence the structural changes of the nucleoside and intermolecular recognitions. This research will help to understand the conformational preferences of adenosine and the resonant response to THz electromagnetic waves.

Graphical abstract

中文翻译：

---

宽带太赫兹光谱和腺苷的弱相互作用与振动模式分析

腺苷作为一种基本核苷元素和神经递质，在调节人体生物功能中发挥多种作用。其构象状态和偏好对于生物活性具有重要意义。本工作利用宽带空气等离子体太赫兹时域光谱系统获得了0.5~13 THz范围内的腺苷太赫兹（THz）指纹光谱。进行密度函数理论（DFT）计算来分析腺苷的振动特性。通过降低密度梯度（RDG）揭示和可视化与振动模式相关的分子内和分子间弱相互作用。结果表明，太赫兹光谱中的不同吸收峰对应于分子的特定振动。腺苷的分子内和分子间振动表现出紧密耦合。氢键对太赫兹波段的振动做出了重要贡献。嘌呤环的变形和核糖基团的不同振动直接影响核苷的结构变化和分子间识别。这项研究将有助于了解腺苷的构象偏好以及对太赫兹电磁波的共振响应。

图形概要