Interaction of metallic nanoparticles with a biologically active molecule, dopamine.
Interaction of metallic nanoparticles with a biologically active molecule, dopamine.
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DOI：
10.1021/jp808009t
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发表时间：
2008-11
期刊：
影响因子：
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通讯作者：
Chunhui Liu;Haiying He;R. Pandey;S. Hussain;S. Karna
中科院分区：
文献类型：
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作者：
Chunhui Liu;Haiying He;R. Pandey;S. Hussain;S. Karna
我们给出了描述以Mn(13)，Ag(13)和Al(13)原子簇为代表的金属纳米颗粒与生物活性分子多巴胺相互作用的第一性原理分子轨道计算结果。根据纳米粒子-分子络合物结合能确定的相互作用强度，发现Mn比Ag或Al更高，并可以用(金属)原子轨道与络合物中分子轨道的杂化程度来解释。此外，这些金属纳米颗粒与水的相互作用强度比与多巴胺的相互作用强度小，这预示着在水溶液中，这些金属纳米颗粒更容易与多巴胺形成络合物。因此，计算结果可能表明，这些金属纳米颗粒的存在可能会导致溶液中不同程度的多巴胺耗竭。
We present the results of first-principles molecular orbital calculations describing the interaction of metallic nanoparticles, represented by Mn(13), Ag(13), and Al(13) atomic clusters, with a biologically active molecule, dopamine. The interaction strength, determined in terms of the nanoparticle-molecule complex binding energy, is found to be higher for Mn than either Ag or Al and can be explained in terms of the degree of the hybridization of the (metal) atomic orbitals with the molecular orbitals in the complex. Furthermore, smaller interaction strength of these metallic nanoparticles with water compared to that with dopamine predicts the preference of forming a complex of dopamine with the metallic nanoparticles in the aqueous solution. The calculated results may therefore suggest that the presence of these metallic nanoparticles could induce different levels of dopamine depletion in solution.