Vibrational spectra of pyrazinamide and isoniazid studied by terahertz spectroscopy and density functional theory

doi:10.1016/j.saa.2019.117591

	Vibrational spectra of pyrazinamide and isoniazid studied by terahertz spectroscopy and density functional theory
	Liang, Jie 2; Zhang, Xiaoxuan 2; Wang, Nan 2; Chang, Tianying 1,2; Cui, Hong-Liang 2,3
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	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
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000513010500013
内容类型	期刊论文
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.Qilu Univ Technol, Shandong Acad Sci, Inst Automat, Jinan 250014, Shandong, Peoples R China 2.Jilin Univ, Coll Instrumentat & Elect Engn, Changchun 130061, Jilin, Peoples R China 3.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 400714, 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.