Preference prediction for the stable inclusion complex formation between cucurbit [n=5-7]urils with anticancer drugs based on platinum (II): Computational study

被引：23

作者：

Nojini, Zabiollah Bolboli ^{[1
]}

Yavari, Faezeh ^{[2
]}

Bagherifar, Sara ^{[2
]}

机构：

[1] Shahid Chamran Univ, Dept Chem, Fac Sci, Ahvaz, Iran

[2] Islamic Azad Univ, Dept Chem, Sci & Res Branch, Khouzestan, Iran

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2012年 / 166卷

关键词：

Cisplatin; Nedaplatin; Cucurbit[n]urils; Inclusion complex; DFT; ELECTRONIC-PROPERTIES; ESCHERICHIA-COLI; CELL-DIVISION; HARDNESS; ENCAPSULATION; OXALIPLATIN; INHIBITION; REACTIVITY; CARRIER; GROWTH;

D O I：

10.1016/j.molliq.2011.11.014

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：

Host-guest inclusion complex formation of cucurbit [n = 5, 6 and 7]urils (CB[n]) with cisplatin and nedaplatin as anticancer drugs were studied using DFT calculations at the B3PW91/LANL2DZ level of theory. The calculations were carried out just for the 1:1 stoichiometric complexes. Upon encapsulation, the equilibrium geometries, binding energy, structural parameters and electronic structures of formed complexes are investigated. The results show that the CB[7]/cisplatin and CB[6]/nedaplatin complexes are more stable than the other complexes. Also, obtained data show that the cavity of CB[n = 5,6, and 7] are more favorable to form inclusion complexes of nedaplatin than that of cisplatin. From the NBO calculations, the van der Waals forces and electrostatic interactions are the major factors contributed to the overall stabilities of the complexations. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：53 / 61

页数：9