التفاصيل البيبلوغرافية
| العنوان: |
Ab initio research on DNA base alkylation by the β-position metabolite of methylethylnitrosamine. |
| المؤلفون: |
Zhao Lijiao, Zhong Rugang, Yuan Xiaolong, Gui Yasong, Dai Qianhuan |
| المصدر: |
Chinese Science Bulletin; Jul2004, Vol. 49 Issue 14, p1450-1452, 3p, 3 Diagrams, 3 Charts |
| مصطلحات موضوعية: |
ALKYLATION, NITROSOAMINES, CHEMICAL reactions, PETROLEUM refining, SOLVENTS, SOLUTION (Chemistry), CHEMICAL carcinogenesis |
| مستخلص: |
Ab initio calculation is carried out to study the different supposed mechanisms of DNA base alkylation by β-sulphate-nitrosamines at RHF/6-31G(d) and MP2/6-31G(d) levels. Full geometric structure optimization is done for all reactants, intermediates, products and transition states. The activation energy and IRC are obtained. The results show that the anchimeric assistant effect promotes the alkylation of DNA base by β-sulphate-nitrosamines. Solvent calculation is carried out with Onsager model of SCRF method at the same level. The results indicate that the activation energy is decreased obviously in water. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
