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Investigation of typical sartan pharmaceuticals by terahertz absorption spectroscopy and density functional theory

机译:太赫兹吸收光谱和密度泛函理论调查典型的沙坦药物

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Sartans represent the most frequently prescribed antihypertensive agents, which exert their action by inhibiting thebinding of angiotensin Ⅱ(AT), a blood pressure regulating agent to its AT receptor. Among them, olmesartan, irbesartanand candesartan are excellent AT receptor inhibitors, and their excellent properties are closely related to therepresentative molecular structures. There are five-membered nitrogen ring, carbonyl group (C=O) or carboxylic group(-COOH) in such three kinds of sartans, and different structures could be distinguished successfully with terahertz timedomain spectroscopy (THz-TDS) due to the characteristics of finger-print features. In this work, the vibrational spectraof olmesartan, irbesartan and candesartan have been characterized by THz-TDS. Distinctive absorption peaks areobserved at 0.52, 1.08, 1.36 THz for olmesartan, 0.65, 0.74, 1.09, 1.28 THz for irbesartan and 0.60, 1.47 THz forcandesartan by THz-TDS measurement, respectively. Density functional theory (DFT) has been used to simulate threekinds of sartans. The theoretical simulation has predicted characteristic peaks of three sartans in the 0.2~1.6 THz range,and the absorption peaks have been simulated at 0.51, 0.71, 1.12, 1.30 THz for olmesartan, 1.05, 1.33 THz for irbesartan,0.59, 1.53 THz for candesartan. In addition, the molecular structures of three kinds of sartans have also been analyzed.The simulated results were agreement with experimental results very well, and the vibrational modes of peaks were alsoassigned based on the simulated results of DFT calculation in this study.
机译:Sartans代表最常见的抗高血压药物,通过抑制抑制他们的行动血管紧张素Ⅱ(at),血压调节剂在受体中的结合。其中,奥尔米塔坦,伊巴斯坦并且Candesartan在受体抑制剂中具有优异的优异,其优异的性质与之密切相关代表性的分子结构。有五元氮环,羰基(C = O)或羧基(-COOH)在这种三种SARTANS中,不同的结构可以用太赫兹时间成功区分域光谱(THZ-TDS)由于指纹特征的特性。在这项工作中,振动谱Olmesartan,Irbesartan和Candesartan的特点是THz-TDS。独特的吸收峰是在0.52,1.08,1.36 THz的Olmesartan,0.65,0.74,1.09,1.28THz的0.65,0.60,1.47 THzCandesartan分别由THS-TDS测量。密度泛函理论(DFT)已被用于模拟三个各种萨特。理论模拟在0.2〜1.6至6THz范围内预测了三个Sartans的特征峰,并且吸收峰已在0.51,0.71,1.12,1.30THz的奥尔米塔坦,1.05,1.33THz用于伊比兰金,0.59,1.53 THz用于Candesartan。此外,还分析了三种三族的分子结构。模拟结果与实验结果非常好,峰的振动模式也是如此根据本研究中的DFT计算的模拟结果分配。

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