Quantum chemical modeling of iron oxide magnetic nanoparticles functionalized with cytarabine

被引：15

作者：

Shabani, Zeynab ^{[1
]}

Morsali, Ali ^{[1
,2
]}

Bozorgmehr, Mohammad Reza ^{[1
,2
]}

Beyramabadi, S. Ali ^{[1
,2
]}

机构：

[1] Islamic Azad Univ, Dept Chem, Mashhad Branch, Mashhad, Iran

[2] Islamic Azad Univ, Res Ctr Anim Dev Appl Biol, Mashhad Branch, Mashhad 917568, Iran

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 719卷

关键词：

Iron oxide nanoparticles; Cytarabine; AIM analysis; Covalent and noncovalent functionalization; Binding energies; FLUTAMIDE ANTICANCER DRUG; CARBON NANOTUBE; INORGANIC NANOPARTICLES; THERMOCHEMICAL KINETICS; SURFACE MODIFICATION; DENSITY FUNCTIONALS; DELIVERY-SYSTEM; IN-VIVO; CHEMOTHERAPY; ADSORPTION;

D O I：

10.1016/j.cplett.2019.01.040

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Noncovalent functionalization of iron oxide nanoparticles (ION) with cytarabine anticancer drug (CYT) has been studied at B3LYP and M06-2X functionals using seven different configurations (ION/CYT1-7) and Fe-6(OH)(18)(H2O)(6) cluster model for ION. The energetic stability of seven noncovalent structures was determined by the calculation of adsorption energies. The AIM studies demonstrated that the noncovalent functionalization mainly occurs through intermolecular hydrogen bonds. The reaction between ION and CYT may produce seven different products (IONCYT1-7/H2O). The high barrier of IONCYT2/H2O (via CH2OH) product is lower than that of IONCYT3/H2O (via OH) product and therefore is the preferred pathway for covalent functionalization.

引用

页码：12 / 21

页数：10

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