In order to get a precise insight into the nature of the intermolecular interaction of crizotinib drug with carbon nanomaterials, i.e., fullerene C70 and graphene nanosheet as high efficient carriers, the density functional theory calculations are applied on the binding strength, the molecular structures, electronic properties, and charge transfer in the water phase. Based on the calculated adsorption energy values, the physical nature for the interaction of the adsorbed drug with carbon nanostructures is approved. The obtained results suggest that crizotinib drug exhibits the strongest affinity for the adsorption on graphene nanosheet in comparison to fullerene C70. By considering the optimized geometries of the considered complexes, the π–π stacking interactions between π orbitals of the carbon nanostructures and the six-membered aromatic ring of the adsorbed molecule are observed. As a result of the physisorption process, no structural or electronic change of the adsorbed drug is found. Analysis of the energetic parameter of atoms-in-molecule method suggests medium strength intermolecular interaction of crizotinib drug with carbon nanostructures with partially covalent nature. The interactions of crizotinib drug and carbon nanostructures on the basis of two reactivity descriptors such as the overall stabilization energy and the fractional number of electrons transferred have been explained. The theoretical results show that the interaction of graphene nanosheet with crizotinib agent is more favorable than fullerene C70. The analysis of the natural bond orbital shows the capability of the carbon nanostructures to accept precisely the electron from crizotinib drug molecule during the adsorption process.

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基于密度泛函理论的含碳材料作为液态水中克唑替尼药物高效载体的理论研究

为了准确了解克唑替尼药物与碳纳米材料（即富勒烯 C70 和石墨烯纳米片作为高效载体）的分子间相互作用的性质，密度泛函理论计算应用于结合强度、分子结构、电子性质和水相中的电荷转移。根据计算出的吸附能值，吸附药物与碳纳米结构相互作用的物理性质得到认可。获得的结果表明，与富勒烯 C70 相比，克唑替尼药物对石墨烯纳米片上的吸附表现出最强的亲和力。通过考虑所考虑复合体的优化几何形状，观察到碳纳米结构的 π 轨道与吸附分子的六元芳环之间的 π-π 堆积相互作用。由于物理吸附过程，没有发现吸附药物的结构或电子变化。分子中原子方法的能量参数分析表明，克唑替尼药物与具有部分共价性质的碳纳米结构之间具有中等强度的分子间相互作用。克唑替尼药物和碳纳米结构的相互作用基于两个反应性描述符，例如整体稳定能量和转移的电子分数，已经得到解释。理论结果表明，石墨烯纳米片与克唑替尼剂的相互作用比富勒烯C70更有利。