Hydrolysis mechanism of (N, N) chelated cytotoxic Pt/Pd(II)-dichloro complexes: A theoretical approach

被引：4

作者：

Mukherjee, Subhajit ^{[1
]}

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

Mitra, Ishani ^{[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-[(Methylamino)methyl]pyridine; Pt(II)/Pd(II) complexes; TD-DFT; Potential energy surface; ANTICANCER DRUG CISPLATIN; MOLECULAR-ORBITAL METHODS; BIO-RELEVANT MOLECULES; GAUSSIAN-TYPE BASIS; PT(II) COMPLEX; KINETICS; DNA; ANALOGS;

D O I：

10.1016/j.cplett.2017.04.069

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：

Two cytotoxic complexes cis-[Pt(MAMP)Cl-2], 1 and cis-[Pd(MAMP)Cl-2], 2 (where, MAMP = 2-[(Methylamino)methyl]pyridine) have been considered to explore their hydrolysis mechanism through Density Functional Theory. The stationary states on potential energy surfaces are optimized and characterized. Activation parameters and rate constants for hydrolysis of the complexes have been calculated in CPCM model and compared with that of renowned anticancer drugs. Second step is the rate determining step with greater activation energy for both the complexes. Time Dependent Density Functional Theory is performed in order to understand the nature of electronic transition in the complexes. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：241 / 249

页数：9

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