Vibrational spectra of pyrazinamide and isoniazid studied by terahertz spectroscopy and density functional theory
文献类型：期刊论文
| 作者 | Liang, Jie2; Zhang, Xiaoxuan2; Wang, Nan2; Chang, Tianying2,3; Cui, Hong-Liang1,2
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| 刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 出版日期 | 2020-03-05 |
| 卷号 | 228页码:11 |
| 关键词 | Terahertz time-domain spectroscopy (THz-TDS) Anti-tuberculosis Pyrazinamide Isoniazid Density functional theory (DFT) |
| ISSN号 | 1386-1425 |
| DOI | 10.1016/j.saa.2019.117591 |
| 通讯作者 | Chang, Tianying(tchang@jlu.edu.cn) |
| 英文摘要 | Pyrazinamide and isoniazid, as two first-line anti-tuberculosis drugs, are investigated by terahertz time-domain spectroscopy (THz-TDS). Both pyrazinamide and isoniazid have three absorption peaks, at 0.50, 0.71, 1.42 THz and 1.16, 1.46, 1.56 THz, respectively, which can be used as the basis for qualitative identification of these two drugs. In order to gain insight into the origin of the characteristic absorption peaks, density functional theory (DFT) based on single molecular, dimer, and crystalline structures of pyrazinamide and isoniazid are performed. The purpose of the calculation based on the single molecular structure is to understand the intramolecular interaction, while those based on the dimer and crystalline structures are to investigate the intermolecular interactions in PNZ and INZ. Comparing the theoretical results of the dimer and crystalline based structures reveals that the crystalline structure leads to vibrational spectra that are closer to the experimental values in terms of the number of absorption peaks and the positions of the absorption peaks. Vibrational mode assignments can be summarized as that the characteristic absorption peaks of pyrazinamide mainly come from intermolecular interaction, and the characteristic absorption peaks of isoniazid originate from both the intramolecular and intermolecular interactions. Our experimental and theoretical results indicate that the combination of THz-TDS with DFT is an effective approach for identification of molecules with pharmaceutical significance. (c) 2019 Elsevier B.V. All rights reserved. |
| 资助项目 | National Natural Science Foundation of China[61705120] ; Department of Science & Technology of Shandong Province[2018GGX101043] ; Department of Science & Technology of Shandong Province[2017GGX10108] |
| WOS研究方向 | Spectroscopy |
| 语种 | 英语 |
| WOS记录号 | WOS:000513010500013 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://119.78.100.138/handle/2HOD01W0/10554]  |
| 专题 | 中国科学院重庆绿色智能技术研究院 |
| 通讯作者 | Chang, Tianying |
| 作者单位 | 1.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 400714, Peoples R China 2.Jilin Univ, Coll Instrumentat & Elect Engn, Changchun 130061, Jilin, Peoples R China 3.Qilu Univ Technol, Shandong Acad Sci, Inst Automat, Jinan 250014, Shandong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liang, Jie,Zhang, Xiaoxuan,Wang, Nan,et al. Vibrational spectra of pyrazinamide and isoniazid studied by terahertz spectroscopy and density functional theory[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2020,228:11. |
| APA | Liang, Jie,Zhang, Xiaoxuan,Wang, Nan,Chang, Tianying,&Cui, Hong-Liang.(2020).Vibrational spectra of pyrazinamide and isoniazid studied by terahertz spectroscopy and density functional theory.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,228,11. |
| MLA | Liang, Jie,et al."Vibrational spectra of pyrazinamide and isoniazid studied by terahertz spectroscopy and density functional theory".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 228(2020):11. |
入库方式： OAI收割
来源：重庆绿色智能技术研究院
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