利用太赫兹光谱分析黄嘌呤生物碱的分子结构

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Ningyi Wang, Xinghao Huang, Jiamin Zhang, Xu Wu, Yan Peng, Yiming Zhu
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引用次数: 0

摘要

咖啡因、茶碱和可可碱是具有代表性的黄嘌呤生物碱,由于对中枢神经系统有影响,通常被用作兴奋剂。尽管它们的分子结构相似,但药理作用却各不相同,因此需要一种快速准确的鉴别方法。本研究采用太赫兹时域光谱法(THz-TDS)测量了这三种黄嘌呤生物碱在 2.0-17.0 太赫兹范围内的吸收光谱。根据哈特里-福克(Hartree-Fock,HF)、默勒-普莱塞特扰动理论(Møller-Plesset perturbation theory,MP2)和密度泛函理论(DFT)的量子化学计算,对特征吸收峰进行了观察和分析。咖啡因在 4.24、5.00 和 11.13 太赫兹处显示出独特的吸收峰。茶碱在 9.25、12.20 和 15.09 THz 处显示出特征峰。而可可碱在 4.45、7.68 和 11.21 THz 处显示出特征峰。研究结果表明,将 THz-TDS 与 DFT 计算相结合可以无损、高效、准确地鉴定这些黄嘌呤生物碱,并为进一步了解其药理功能提供有价值的信息。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Molecular structure analysis of xanthine alkaloids using terahertz spectroscopy

Molecular structure analysis of xanthine alkaloids using terahertz spectroscopy

Caffeine, theophylline and theobromine are representative xanthine alkaloids, commonly used as stimulants due to their effects on the central nervous system. Despite their similar molecular structures, they have different pharmacological effects, necessitating a rapid and accurate identification method. In this study, terahertz time-domain spectroscopy (THz-TDS) was used to measure the absorption spectra of these three xanthine alkaloids within the range of 2.0–17.0 THz. The characteristic absorption peaks were visualized and analyzed basing on the quantum chemical calculations using Hartree-Fock (HF), Møller–Plesset perturbation theory (MP2) and density functional theory (DFT). Caffeine exhibited unique absorption peaks at 4.24, 5.00, and 11.13 THz. Theophylline showed characteristic peaks at 9.25, 12.20, and 15.09 THz. While theobromine exhibited characteristic peaks at 4.45, 7.68, and 11.21 THz. The results demonstrate that combining THz-TDS with DFT calculation can non-destructively, efficiently, and accurately identify these xanthine alkaloids, and providing valuable information for further understanding their pharmacological functions.

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来源期刊
CiteScore
2.70
自引率
21.40%
发文量
94
审稿时长
29 days
期刊介绍: The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.
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