基于时域太赫兹波谱法的降糖类药物分类与分析

Identification and analysis of anti-diabetic drugs based on terahertz time-domain spectroscopy

目的根据降糖类药物在太赫兹频域范围的吸收光谱,研究他们各自基团的振动频率及其共振峰,以有效鉴别各种相似药品,同时也为明确不同分子基团振荡在药理上的贡献打下基础。方法利用时域太赫兹波谱系统对格列喹酮、格列吡嗪、格列齐特、格列美脲、瑞格列奈和二甲双胍6种降糖药进行检测,得到他们在0.3～3.0 THz范围内的吸收谱;同时选取1.5～2.0 THz范围内的分类特征数据,用支持向量机的方法,分别对这些降糖药的特征数据进行鉴别。结果 4种磺脲类降糖药都在1.37 THz处有一明显的共振峰。根据吸收谱,能够很轻易地区分出瑞格列奈和二甲双胍与磺脲类药物的差别;而在支持向量机的帮助下,4类磺脲类药物也可被100%准确区分出来。结论太赫兹作为一种新的检测手段,在药物鉴别、药物品质控制、化学键/功能基团识别等方面有着积极的意义。

Objective To study the vibration frequencies and resonant peaks of different molecular groups in anti- diabetic drugs and to investigate the absorption spectra of these drugs in the range of terahertz, so as to accu- rately and efficiently identify similar drugs and provide foundation for understanding the contribution of such vibra- tion in different molecular groups to pharmacology. Methods Using terahertz time-domain spectroscopy （THz- TDS）, six kinds of similar diabetes pills for treating diabetes mellitus （ DM）, including gliquidone, glipizide, glicla- zide, glimepiride, repaglinide and metformin were tested to obtain their absorption spectra from 0.3 - 3.0 THz. Support vector machines （SVM） method was employed to separate these anti-diabetic drugs by selecting the ex- perimental data from 1.5 ~ 2.0 THz. Results For gliquidone, glipizide, gliclazide, and glimepiride, an obvious resonance peak was found at ]. 37 THz. According to the THz spectra, repaglinide and metformin could be easily separated from sulfonylurea drugs. Furthermore, with the help of SVM, the accuracy of discrimination for four kinds of sulfonylurea could reach ]00%. Conclusions THz technology, as a new testing method, shall play a pos- itive role in the druqs for their identification, auality control and distinauishina their chemical bonds/functional aroue.