THEORETICAL STUDY ON INTERNAL ROTATION OF NITROSOUREAS AND TOXICOLOGICAL ANALYSIS-Reference-Cited by-同舟云学术

THEORETICAL STUDY ON INTERNAL ROTATION OF NITROSOUREAS AND TOXICOLOGICAL ANALYSIS

Published:2007-06 Issue:02 Volume:06 Page:245-253
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

CUI YA SONG¹,ZHAO LI JIAO¹,LIU YONG DONG¹,ZHONG RU GANG¹

Affiliation:

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

Abstract

A theoretical study has been carried out for internal rotation of nitrosoureas at the B3LYP/6-311G* level of theory. For each nitrosourea compound, two ground state structures have been found and the E isomer is predicted to be more stable than the Z isomer. Two transition state conformations for the isomerization have also been obtained and the calculated results show that the isomerization through TS1 is easier than that through TS2. The relationship between energy barrier and toxicity has also been investigated. It is concluded that the carcinogenic potency increases along with the decrease of rotational energy barrier.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633607003064

Reference21 articles.

1. Age-dependent sensitivity of Big Blue transgenic mice to the mutagenicity of N-ethyl-N-nitrosourea (ENU) in liver

2. Aberrant DNA methylation ofE-cadherin andp16 genes in rat lung adenocarcinomas induced by N-nitrosobis(2-hydroxypropyl)amine

3. A Critical Appraisal of the Evolution of N-Nitrosoureas as Anticancer Drugs

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