Interaction of Crizotinib (as an anti lung cancer drug) on Pure, Boron-Doped, and Carboxylated C60 Fullerene: Based on Density Functional Theory

[摘要] Notwithstanding the enormous benefits of crizotinib, as an anti-lung-cancer drug, severe toxicity as side effects are the main issues for this drug. In this research, the interaction of crizotinib over NH2 agent with C60 fullerene, boron-doped fullerene (C59B), and carboxylated fullerenes (C60COOH) using density functional theory at B3LYP/6-311G(d) theoretical level in the water solvent and gaseous phase were evaluated. Comparison of the drug-fullerenes complex in terms of structure, energy, and type of interaction was performed through optimization, frequency, natural bond orbital, and atoms in molecules calculations. The results indicated that the interaction of the drug with fullerenes due to the positive interaction energy and the unstable complexation could not be proper interaction between the drug and the nanoparticle. Binding between crizotinib and C59B is covalent, and the drug absorption is chemical. The interaction between crizotinib with C60COOH has been recognized as appropriate due to some properties such as higher solubility in water, relative stability, hydrogen bonding, and physical absorption of the drug. The result of this research could be counted as a promising strategy in order to reduce the toxicity and develop the anti-lung-cancer activity of crizotinib.

[学科分类] 数学（综合）

[关键词] AIM;C60 Fullerene;Crizotinib;DFT;NBO