DFT Study on the Adsorption of Drug Cisplatin onto Carbon Nanotubes

被引：3
|
作者：
Badiee, M. S.
Morsali, A. [1 ]
Beyramabadi, S. A.
机构：
[1] Islamic Azad Univ, Mashhad Branch, Dept Chem, Mashhad, Iran
来源：
ORIENTAL JOURNAL OF CHEMISTRY | 2015年 / 31卷 / 04期
关键词：
Cisplatin; Pristine carbon nanotubes; Drug delivery; Quantum molecular descriptors;
D O I：
10.13005/ojc/310425
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
In this work, using quantum mechanics, the interaction of drug cisplatin (CPT) with (5, 5) pristine single wall carbon nanotubes (SWNT) have been studied. All of the calculations have been performed using a hybrid density functional method (B3LYP) in solution phases. Three modes of noncovalent and covalent interactions of cisplatin onto pristine SWNT were investigated. Quantum molecular descriptors and frontier orbital analysis in the drug-nanotube systems were studied. It was found that binding of cisplatin with pristine (CPT/NT) in solution phase is thermodynamically favorable.
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页码：2053 / 2057
页数：5
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