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The effect of cation–π interactions on the stability and electronic properties of anticancer drug Altretamine: a theoretical study
Acta Crystallographica Section C ( IF 0.8 ) Pub Date : 2020-09-29 , DOI: 10.1107/s2053229620012589
Fahimeh Alirezapour , Azadeh Khanmohammadi

The present work utilizes density functional theory (DFT) calculations to study the influence of cation–π interactions on the electronic properties of the complexes formed by Altretamine [2,4,6‐tris(dimethylamino)‐1,3,5‐triazine], an anticancer drug, with mono‐ and divalent (Li+, Na+, K+, Be2+, Mg2+ and Ca2+) metal cations. The structures were optimized with the M06‐2X method and the 6‐311++G(d,p) basis set in the gas phase and in solution. The theory of `Atoms in Molecules' (AIM) was applied to study the nature of the interactions by calculating the electron density ρ(r) and its Laplacian at the bond critical points. The charge‐transfer process during complexation was evaluated using natural bond orbital (NBO) analysis. The results of DFT calculations demonstrate that the strongest/weakest interactions belong to Be2+/K+ complexes. There are good correlations between the achieved densities and the amounts of charge transfer with the interaction energies. Finally, the stability and reactivity of the cation–π interactions can be determined by quantum chemical computation based on the molecular orbital (MO) theory.

中文翻译:

阳离子-π相互作用对抗癌药Altretamine稳定性和电子性质的影响:理论研究

本工作利用密度泛函理论(DFT)计算来研究阳离子-π相互作用对Altretamine [2,4,6-三(二甲基氨基)-1,3,5-三嗪]形成的配合物的电子性能的影响。一种抗癌药物,具有一价和二价(Li +,Na +,K +,Be 2 +,Mg 2+和Ca 2+)金属阳离子。在气相和溶液中使用M06-2X方法和6-311 ++ G(d,p)基础对结构进行了优化。应用“分子中的原子”(AIM)理论通过计算电子密度ρ(r)及其在债券临界点的拉普拉斯算子。使用自然键轨道(NBO)分析评估了络合过程中的电荷转移过程。DFT计算的结果表明,最强/最弱的相互作用属于Be 2+ / K +络合物。达到的密度与电荷转移量与相互作用能之间具有良好的相关性。最后,阳离子-π相互作用的稳定性和反应性可以通过基于分子轨道(MO)理论的量子化学计算来确定。
更新日期:2020-10-05
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