School of Chemical Engineering and Technology, Tianjin University, Tianjin, People's Republic of China.
Department of Chemistry, Arizona State University, Tempe, AZ, USA.
J Biomol Struct Dyn. 2022 Oct;40(16):7274-7282. doi: 10.1080/07391102.2021.1896386. Epub 2021 Mar 9.
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 value of the gas and water (Δ) 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.
很明显，含氟药物在医学应用中具有重要作用。在这项研究中，我们使用密度泛函理论计算研究了抗抑郁药米氮平的氟化。我们发现，氟取代会影响米氮平药物的分子内氢键和电荷转移。我们的结果还表明，氟化会改变米氮平抗抑郁药的稳定性、溶解度和分子极性。此外，我们的结果表明，与原始抗抑郁药相比，米氮平的氟化衍生物的电子光谱向更高波长发生红移。我们的计算表明，米氮平的氟化衍生物的 值与水（Δ）之间的差值为负值。我们还发现，氟化可以增加米氮平抗抑郁药的一阶超极化率。我们的结果提出了一种提高抗抑郁药非线性光学响应的有效策略。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性质的抗抑郁药的一种有前途的策略。Ramaswamy H. Sarma 通讯。
