新型降糖药利格列汀药理及光谱活性的密度泛函研究 |
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引用本文: | 陈航,周玥,卢巧君,袁康杰,方伯勇,裴诗恩,刘诗咏. 新型降糖药利格列汀药理及光谱活性的密度泛函研究[J]. 当代化工, 2016, 0(1): 57-59. DOI: 10.3969/j.issn.1671-0460.2016.01.019 |
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作者姓名: | 陈航 周玥 卢巧君 袁康杰 方伯勇 裴诗恩 刘诗咏 |
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作者单位: | 台州学院,浙江 台州,318000 |
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基金项目: | 国家级大学生创新训练计划项目,项目号201510350015。 |
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摘 要: | 用密度泛函理论方法(DFT),模拟计算了利格列汀分子的分子-电子吸收光谱,并对其进行了指认。结果表明,利格列汀分子发挥药理活性的亲电和亲核反应中心很可能是氨基(NH2)和N17,而亲电中心则可能是羰基。
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关 键 词: | 密度泛函理论 利格列汀 电子吸收图谱 |
Density Functional Study on Pharmacological and Spectrum Activity of Linagliptin as a New Hypoglycemic Drug |
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Abstract: | Molecular-electronic absorption spectra of Linagliptin molecules was simulated and calculated by density functional theory, and it was identified. The results show that, Linagliptin electrophilic molecules play a nucleophilic reaction center, and is likely to be pharmacologically active amino group (NH2) and N17, and the electrophilic center may be a carbonyl group. |
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Keywords: | DFT Linagliptin Electrocal absorption spectrum |
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