Fine-tuning pharmacological properties of mirtazapine antidepressant drug: a theoretical study
Fine-tuning pharmacological properties of mirtazapine antidepressant drug: a theoretical study
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DOI：
10.1080/07391102.2021.1896386
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发表时间：
2021-03-01
影响因子：
4.4
通讯作者：
Wei Gu
中科院分区：
文献类型：
--
作者：
Yu Yang;Zhao Guangrong;Wei Gu
很明显，氟化药物在医学应用中具有重要的作用。本研究采用密度泛函理论方法对米氮平抗抑郁药物的氟化反应进行了研究。我们发现氟取代对米氮平药物的分子内氢键和电荷转移有影响。我们的结果还表明，氟化改变了米氮平抗抑郁药物的稳定性、溶解性和分子极性。此外，我们的结果表明，与原始的抗抑郁药物相比，米氮平的氟化衍生物的电子光谱向更高的波长红移。我们的计算表明，米氮平药物的氟化衍生物的气体和水的G值(Delta G)之差为负值。我们还发现，氟化可以增加米氮平抗抑郁药物的第一超极化率。我们的结果为改善抗抑郁药物的非线性光学响应提供了一种有效的策略。因此，本研究的结果表明，米氮平的氟化可以被认为是设计具有更好药理学特性的抗抑郁药物的一种有前途的策略。
It has become obvious that fluorinated drugs have a significant role in medicinal applications. In this study, the fluorination of mirtazapine antidepressant drug was investigated using density functional theory calculations. We found that the intramolecular hydrogen bonding and charge transfers of the mirtazapine drug were influenced by fluorine substitution. Our results also reveal that the fluorination altered the stability, solubility, and molecular polarity of the mirtazapine antidepressant drug. Moreover, our results show that the electronic spectra of fluorinated derivatives of the mirtazapine exhibit a red shift toward higher wavelengths compared to the original antidepressant drug. Our calculations show that the difference between G value of the gas and water (Delta G) of fluorinated derivatives of the mirtazapine drug was negative. We also found that the fluorination can increases the first hyperpolarizability of the mirtazapine antidepressant drug. Our results present an efficient strategy to improve the nonlinear optical responses of the antidepressant drugs. Consequently, the results of present study show that the fluorination of mirtazapine could be considered as a promising strategy to design antidepressant drugs with better pharmacological properties.Communicated by Ramaswamy H. Sarma