a Chemistry Department , Payame Noor University , Mashhad , Iran.
b Chemistry Department , University of Birjand , Birjand , Iran.
J Biomol Struct Dyn. 2019 Feb;37(2):454-464. doi: 10.1080/07391102.2018.1429312. Epub 2018 Feb 2.
In the present study, it is attempted to scrutinize the properties of the maghemite nanoparticle as a Carmustine drug delivery system by means of the density functional theory calculations regarding their geometries, adsorption energies, vibrational frequencies, and topological features of the electron density. Based on the density functional theory results, it is found that the interaction between Carmustine drug molecule and maghemite nanoparticle is weak; so that, the adsorption of the Carmustine drug is typically physisorption. It is also found that the intermolecular hydrogen bonds between the drug and the nanoparticle play the significant role in the stability of the physisorption configurations. The nature of the intermolecular interactions has been explored by calculation of the electron densities and their Laplacian at the bond critical points using Atoms-in-Molecule theory. Moreover, natural bond orbital analysis indicates that the Carmustine molecule can be adsorbed on the nanoparticle surface with a charge transfer from the Carmustine drug to the nanoparticle.
在本研究中，尝试通过密度泛函理论计算来仔细研究磁赤铁矿纳米粒子作为卡莫司汀药物输送系统的性质，包括它们的几何形状、吸附能、振动频率和电子密度的拓扑特征。基于密度泛函理论的结果，发现卡莫司汀药物分子与磁赤铁矿纳米粒子之间的相互作用较弱；因此，卡莫司汀药物的吸附通常是物理吸附。还发现药物与纳米粒子之间的分子间氢键在物理吸附构型的稳定性中起着重要作用。通过使用分子中的原子理论计算键临界点处的电子密度及其拉普拉斯，研究了分子间相互作用的性质。此外，自然键轨道分析表明，卡莫司汀分子可以通过从卡莫司汀药物到纳米粒子的电荷转移吸附在纳米粒子表面上。
