Mechanistic and energetic studies of superparamagnetic iron oxide nanoparticles as a cyclophosphamide anticancer drug nanocarrier: A quantum mechanical approach

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL Progress in Reaction Kinetics and Mechanism Pub Date : 2019-04-10 DOI:10.1177/1468678319825689
N. Mozayyeni, A. Morsali, M. Bozorgmehr, S. Beyramabadi
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Abstract

Using Fe6(OH)18(H2O)6 as a ring cluster model for superparamagnetic iron oxide nanoparticles, noncovalent configurations and three mechanisms of covalent functionalization of superparamagnetic iron oxide nanoparticles with cyclophosphamide an anticancer drug were studied. Quantum molecular descriptors, solvation, and binding energies of noncovalent interactions were investigated the in gas and solution phases at the B3LYP and M06-2X density functional levels. In the vicinity of superparamagnetic iron oxide nanoparticles, the reactivity of the drug increases, showing cyclophosphamide can probably bind to superparamagnetic iron oxide nanoparticles through Cl (k1 mechanism), P=O (k2 mechanism), and NH in a six-membered ring (k3 mechanism) groups. The activation parameters of all pathways were calculated, indicating the high barriers related to the k1 and k2 mechanisms are higher the barrier related to the k3 mechanism. The k3 mechanism is also spontaneous and exothermic and is therefore the preferred mechanism for covalent functionalization.
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超顺磁性氧化铁纳米颗粒作为环磷酰胺抗癌药物纳米载体的机理和能量研究:量子力学方法
以Fe6(OH)18(H2O)6为超顺磁性氧化铁纳米颗粒的环簇模型,研究了超顺磁性氧化铁纳米颗粒与抗癌药物环磷酰胺的非共价构型和三种共价功能化机理。在B3LYP和M06-2X密度泛函水平上研究了气相和溶液中非共价相互作用的量子分子描述符、溶剂化和结合能。在超顺磁性氧化铁纳米颗粒附近,药物的反应活性增加,表明环磷酰胺可能通过Cl (k1机制)、P=O (k2机制)和六元环NH基团(k3机制)与超顺磁性氧化铁纳米颗粒结合。计算了所有通路的激活参数,表明k1和k2机制相关的高势垒高于k3机制相关的高势垒。k3机制也是自发和放热的,因此是共价功能化的首选机制。
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来源期刊
CiteScore
2.10
自引率
0.00%
发文量
5
审稿时长
2.3 months
期刊介绍: The journal covers the fields of kinetics and mechanisms of chemical processes in the gas phase and solution of both simple and complex systems.
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