{"title":"利用太赫兹光谱分析黄嘌呤生物碱的分子结构","authors":"","doi":"10.1016/j.jms.2024.111936","DOIUrl":null,"url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":1.4000,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular structure analysis of xanthine alkaloids using terahertz spectroscopy\",\"authors\":\"\",\"doi\":\"10.1016/j.jms.2024.111936\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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.</p></div>\",\"PeriodicalId\":16367,\"journal\":{\"name\":\"Journal of Molecular Spectroscopy\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2024-08-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Spectroscopy\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022285224000638\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Spectroscopy","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022285224000638","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
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.
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.