| 二甲双胍化学反应性的密度泛函理论研究及实验研究 |
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| 引用本文： | 付梦蕾,曲有乐,王刚,林强,邵开源,胡文祥. 二甲双胍化学反应性的密度泛函理论研究及实验研究[J]. 化学通报, 2022, 85(10): 1255-1260 |
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| 作者姓名： | 付梦蕾 曲有乐 王刚 林强 邵开源 胡文祥 |
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| 作者单位： | 浙江海洋大学食品与医药学院,浙江海洋大学食品与医药学院,北京信息技术研究所;北京信息技术研究所,海南师范大学,北京神剑天军医学科学研究院京东祥鹄微波化学联合实验室,北京神剑天军医学科学研究院京东祥鹄微波化学联合实验室 |
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| 摘 要： | 二甲双胍(MET)是一个非常优良的降血糖药，一直是治疗II型糖尿病(T2DM)的首选药物，但其脂溶性较差，也存在引起胃肠道不适等副作用，对其结构修饰和衍生化，特别是将其研制成前药(Prodrug)具有一定的临床意义。为了探明二甲双胍化学反应的性能特点，本文基于密度泛函理论（DFT）开展了二甲双胍的化学内禀性质研究，包括各种可能互变异构体的单点能和量子化学反应性指数。此外，还对各异构体互变过程的过渡态以及它们的反应路径进行了研究。在此基础上，本文还对二甲双胍与亲电试剂的化学反应机理进行了初探，并用化学合成反应来验证，从而让我们能够从理论上弄清楚二甲双胍化学反应的特殊性质。
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| 关 键 词： | 二甲双胍 三嗪化合物 量子化学反应性指数 密度泛函理论 降血糖药 祥鹄微波化学反应器 |
| 收稿时间： | 2021-12-29 |
| 修稿时间： | 2022-01-22 |
Study on the Chemical Reactivity of Metformin with Density Functional Theory (DFT) and Experiment |
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| Fu Menglei,Qu Youle,Wang Gang,Lin Qiang,Shao Kaiyuan and Hu Wenxiang. Study on the Chemical Reactivity of Metformin with Density Functional Theory (DFT) and Experiment[J]. Chemistry, 2022, 85(10): 1255-1260 |
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| Authors: | Fu Menglei Qu Youle Wang Gang Lin Qiang Shao Kaiyuan Hu Wenxiang |
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| Affiliation: | Food and Drug College,Zhejiang Ocean University,Zhoushan Zhejiang,Food and Drug College,Zhejiang Ocean University,Zhoushan Zhejiang,Beijing Institute of Information Technology,,Jingdong Xianghu Microwave Chemistry Union Laboratory,Beijing Excalibur Space Military Research Academy of Medical Sciences,Jingdong Xianghu Microwave Chemistry Union Laboratory,Beijing Excalibur Space Military Research Academy of Medical Sciences |
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| Abstract: | Metformin (MET) is a very good hypoglycemic agent and has been the drug of choice for the treatment of type 2 diabetes. However, its fat solubility is poor, and also causes side effects such as gastrointestinal discomfort. Therefore, its structural modification and derivatization, in particular, its development into a prodrug (Prodrug) has certain clinical significance. To find out the performance characteristics of metformin chemical reaction, the chemical intrinsic properties of metformin were studied based on density functional theory (DFT), including the single point energy of various possible tautomers and the quantum chemical reactivity index. In addition, the transition states of each isomer and their reaction paths are studied. On this basis, the mechanism of the chemical reaction between metformin and the electrophilic reagent has also been preliminarily explored and verified by the chemical synthesis reaction, so that we can theoretically understand the special properties of the chemical reaction of metformin. |
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| Keywords: | Metformin Triazine compounds Quantum chemical reactivity indexs Density functional theory Hypoglycemic agent Xianghu microwave chemical reactor |
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