使用分子轨道计算对达泊西汀和盐酸伐地那非进行热分析研究。
Thermal Analysis Investigation of Dapoxetine and Vardenafil Hydrochlorides using Molecular Orbital Calculations.
作者信息
Attia Ali Kamal, Souaya Eglal R, Soliman Ethar A
机构信息
National Organization for Drug Control and Research, P.O. Box 29, Cairo, Egypt.
Department of Chemistry, Faculty of Science, Ain Shams University, Egypt.
出版信息
Adv Pharm Bull. 2015 Nov;5(4):523-9. doi: 10.15171/apb.2015.071. Epub 2015 Nov 30.
PURPOSE
Thermal analysis techniques have been used to study the thermal behavior of dapoxetine and vardenafil hydrochlorides and confirmed using semi-empirical molecular orbital calculations.
METHODS
Thermogravimetric analysis, derivative thermogravimetry, differential thermal analysis and differential scanning calorimetry were used to determine the thermal behavior and purity of the drugs under investigation. Thermodynamic parameters such as activation energy, enthalpy, entropy and Gibbs free energy were calculated.
RESULTS
Thermal behavior of DAP and VAR were confirmed using by semi-empirical molecular orbital calculations. The purity values were found to be 99.97% and 99.95% for dapoxetine and vardenafil hydrochlorides, respectively. The purity of dapoxetine and vardenafil hydrochlorides is similar to that found by reported methods according to DSC data.
CONCLUSION
Thermal analysis justifies its application in quality control of pharmaceutical compounds due to its simplicity, sensitivity and low operational costs.
目的
采用热分析技术研究达泊西汀和盐酸伐地那非的热行为，并通过半经验分子轨道计算进行验证。
方法
采用热重分析、微商热重分析、差示热分析和差示扫描量热法来确定所研究药物的热行为和纯度。计算了诸如活化能、焓、熵和吉布斯自由能等热力学参数。
结果
通过半经验分子轨道计算证实了达泊西汀（DAP）和伐地那非（VAR）的热行为。发现达泊西汀和盐酸伐地那非的纯度值分别为99.97%和99.95%。根据差示扫描量热法（DSC）数据，达泊西汀和盐酸伐地那非的纯度与报道方法所测得的纯度相似。
结论
热分析因其简单、灵敏且操作成本低，证明了其在药物化合物质量控制中的应用价值。
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