Hydrolysis theory based on density functional studies for cytotoxic Pt(II) and Pd(II) complexes with benzimidazole derivative

被引：7

作者：

Mitra, Ishani ^{[1
]}

Reddy, Venkata P. B. ^{[1
]}

Mukherjee, Subhajit ^{[1
]}

Linert, Wolfgang ^{[2
]}

Moi, Sankar Ch. ^{[1
]}

机构：

[1] Natl Inst Technol, Dept Chem, Durgapur 713209, WB, India

[2] Vienna Univ Technol, Inst Appl Synthet Chem, Getreidemarkt 9-163-AC, A-1060 Vienna, Austria

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 678卷

关键词：

Hydrolysis mechanism; 2-Aminomethylbenzimidazole; Pt(II)/Pd(II) complexes; DFT; Potential energy surface; SQUARE-PLANAR PLATINUM(II); MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; ANTICANCER DRUGS; DNA-BINDING; II COMPLEX; CISPLATIN; SUBSTITUTION; MECHANISM; ACTIVATION;

D O I：

10.1016/j.cplett.2017.04.065

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：

The hydrolysis processes of cytotoxic Pt(II) and Pd(II) complexes bearing benzimidazole moieties were explored combining density functional theory with conductor-like polarisable continuum model (CPCM) approach. Pentacoordinated transition state (TS) structures as well as the other stationary points for two distinct paths were optimized and characterized. The computed potential energy surfaces reveal the rate-limiting step as the second aquation, suggesting that the monohydrated complex is most likely to react with the DNA bases. The results give detailed energy profiles for the hydrolysis mechanism, which may assist in understanding the interaction of such anticancer agents with their ultimate cellular target. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：250 / 258

页数：9

共 47 条

[1] The degradation pathways in chloride medium of the third generation anticancer drug oxaliplatin [J].