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Broadband terahertz signatures and vibrations of dopamine.
Analyst ( IF 3.6 ) Pub Date : 2020-07-14 , DOI: 10.1039/d0an00771d Zhongjie Zhu 1 , Jianbing Zhang , Yongshun Song , Chao Chang , Guanhua Ren , Jianxiong Shen , Zongchang Zhang , Te Ji , Min Chen , Hongwei Zhao
Analyst ( IF 3.6 ) Pub Date : 2020-07-14 , DOI: 10.1039/d0an00771d Zhongjie Zhu 1 , Jianbing Zhang , Yongshun Song , Chao Chang , Guanhua Ren , Jianxiong Shen , Zongchang Zhang , Te Ji , Min Chen , Hongwei Zhao
Affiliation
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Dopamine (DA) is an essential neurotransmitter and hormone of the nervous system, its structural and conformational properties play critical roles in biological functions and signal transmission processes. Although this neuroactive molecule has been studied extensively, the low-frequency vibration features that are closely related to the conformation and molecular interactions in the terahertz (THz) band still remain unclear. In this study, a broadband THz time-domain spectroscopy (THz-TDS) system in the frequency band of 0.5–18 THz was used to characterize the unique THz fingerprint of DA. In addition, density functional theory (DFT) calculations were performed to analyze the vibrational properties of DA. The results suggest that each THz resonant absorption peak of DA corresponds to specific vibrational modes, and the collective vibration also exists in the broadband THz range. Moreover, the interactions between the DA ligand and the D2 and D3 receptors were investigated by docking, and the simulated THz spectra were obtained. The results indicate the dominant role of hydrogen bonding interactions and the specificity of molecular conformation. This work may help to understand the resonance coupling between THz electromagnetic waves and neurotransmitters.
中文翻译：
宽带太赫兹信号和多巴胺振动。
多巴胺（DA）是神经系统必不可少的神经递质和激素，其结构和构象性质在生物学功能和信号传递过程中起着至关重要的作用。尽管已经对该神经活性分子进行了广泛研究，但与太赫兹（THz）波段的构象和分子相互作用密切相关的低频振动特征仍然不清楚。在这项研究中，使用宽带THz时域光谱（THz-TDS）系统在0.5–18 THz的频带中表征DA的独特THz指纹。此外，进行了密度泛函理论（DFT）计算以分析DA的振动特性。结果表明DA的每个THz共振吸收峰都对应于特定的振动模式，在宽带太赫兹范围内也存在集体振动。此外，通过对接研究了DA配体与D2和D3受体之间的相互作用，并获得了模拟的太赫兹光谱。结果表明氢键相互作用的主要作用和分子构象的特异性。这项工作可能有助于了解THz电磁波与神经递质之间的共振耦合。
更新日期：2020-09-14
中文翻译：
宽带太赫兹信号和多巴胺振动。
多巴胺（DA）是神经系统必不可少的神经递质和激素，其结构和构象性质在生物学功能和信号传递过程中起着至关重要的作用。尽管已经对该神经活性分子进行了广泛研究，但与太赫兹（THz）波段的构象和分子相互作用密切相关的低频振动特征仍然不清楚。在这项研究中，使用宽带THz时域光谱（THz-TDS）系统在0.5–18 THz的频带中表征DA的独特THz指纹。此外，进行了密度泛函理论（DFT）计算以分析DA的振动特性。结果表明DA的每个THz共振吸收峰都对应于特定的振动模式，在宽带太赫兹范围内也存在集体振动。此外，通过对接研究了DA配体与D2和D3受体之间的相互作用，并获得了模拟的太赫兹光谱。结果表明氢键相互作用的主要作用和分子构象的特异性。这项工作可能有助于了解THz电磁波与神经递质之间的共振耦合。
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