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Vibrational spectra of pyrazinamide and isoniazid studied by terahertz spectroscopy and density functional theory
Liang, Jie1; Zhang, Xiaoxuan1; Wang, Nan1; Chang, Tianying1,2; Cui, Hong-Liang1,3
2020-03-05
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.
关键词Terahertz time-domain spectroscopy (THz-TDS) Anti-tuberculosis Pyrazinamide Isoniazid Density functional theory (DFT)
DOI10.1016/j.saa.2019.117591
发表期刊SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN1386-1425
卷号228页码:11
通讯作者Chang, Tianying(tchang@jlu.edu.cn)
收录类别SCI
WOS记录号WOS:000513010500013
语种英语