Theoretical Study on Anchimeric Assistance on the Second Electrophilic Region of Carcinogenic β-Methylnitrosopiperazine

Chem. J. Chinese Universities

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Theoretical Study on Anchimeric Assistance on the Second Electrophilic Region of Carcinogenic β-Methylnitrosopiperazine

ZHAO Li-Jiao, ZHONG Ru-Gang, DAI Qian-Huan

College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100022, China

Received:2006-01-26 Revised:1900-01-01 Online:2006-12-10 Published:2006-12-10
Contact: ZHONG Ru-Gang

Abstract

Abstract: The anchimeric assistant mechanism of the second electrophilic region on β-methylnitrosopiperazine was studied by using ab initio and density functional theory(DFT) method with the 6-311G(d) basis set. The results show that the anchimeric assistance of N' atom on the piperazine ring or the oxygen atom on the N'-substituted group enhances the reactivity of β-methylnitrosopiperazine metabolites, which can be used to explain the phenomenon that the carcinogenicity of methyl substituted N-nitrosopiperazines is much more potent than that of their parent compounds. This research provids a theoretical evidence for the formation of the second electrophilic region on the γ-positions of N-nitrosopiperazines in their carcinogenic metabolism.

Key words: N-Nitrosopiperazine, Anchimeric assistance, Di-region theory, Ab initio, DFT

CLC Number:

O641

TrendMD:

ZHAO Li-Jiao, ZHONG Ru-Gang, DAI Qian-Huan. Theoretical Study on Anchimeric Assistance on the Second Electrophilic Region of Carcinogenic β-Methylnitrosopiperazine[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Study on Anchimeric Assistance on the Second Electrophilic Region of Carcinogenic β-Methylnitrosopiperazine

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