Hydrolysis Mechanism of the NAMI-A-type Antitumor Complex （HL）[trans-RuCl4L（dmso-S）] （L=1-methyl-l,2,4-triazole）  

NAMI-A型钌配合物（HL）（trans—RuCl4L（dmso—s）]（L=1-methyl-1，2，4-triazole）水解机理的理论研究

作　　者：陈兰美[1] 陈锦灿[1] 廖思燕[2] 刘江琴[1] 罗辉[1] 郑康成[3] 

机构地区：[1]广东医学院药学院,湛江524023 [2]广州医学院化学教研室,广州510182 [3]中山大学化学与化学工程学院,广州510275

出　　处：《Chinese Journal of Chemical Physics》2011年第4期383-390,I0003,共9页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China （No.20903027）, the Natural Science Foundation of Guangdong Province （No.9452402301001941）, and the Doctor Startup Fund of Guangdong Medical College （No.XB0802 and No.XB0804）.

摘　　要：The hydrolysis process of Ru（III） complex （HL）[trans-RuC14L（dmso-S）] （L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide） （1）, a potential antitumor complex similar to the well-known antitumor agent （Him）[trans-RuC14 （dmso-S）（im）] （NAMI-A, im=imidazole）, was investigated using density functional theory combined with the conductor-like polarizable continuum model approach. Tile structural characteristics and the detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has slightly higher barrier energies than the reported anticancer drug NAMI-A, and the result is in accordance with the experimental evidence indicating larger half-life for complex 1. For the second hydrolysis step, the formation of cis-diaqua species is thermodynamic preferred to that of trans isomers. In addition, on the basis of the analysis of electronic characteristics of species in the hydrolysis process, the trend in nucleophilic attack abilities of hydrolysis products by pertinent biomolecules is revealed and predicted.

关 键 词：NAMI-A-type complex Anticancer activity HYDROLYSIS Density functional theory Conductor-like polarizable continuum model 

分 类 号：O[理学]