NDLI: Ab initio Researches on the Mechanism of DNA Alkylation by Nitrosamines

Content Provider	IEEE Xplore Digital Library
Author	Tingting Liu Lijiao Zhao Rugang Zhong
Copyright Year	2007
Description	Author affiliation: Beijing Univ. of Technol., Beijing (Tingting Liu; Lijiao Zhao; Rugang Zhong)
Abstract	Ab initio computations are carried out to study the activity of alpha-and beta-positions metabolites of nitrosamines. Full geometric structure optimization has been done for all reactants, intermediates and transition states. The activation energies, vibrational frequencies and intrinsic reaction coordinate calculation are also performed. The results show that the activity of beta-position is higher than alpha-position. For simulating the reaction in cellular environment, a series of computations are performed in water at the same level. The results reveal that the activity of beta-position is enhanced stronger than alpha-position by solvent effect. It can be deduced that beta-electrophilic center may be the first one which alkylates on one of the DNA strands and then alpha-electrophilic center may alkylate on the other. These can explain the alkylation process of nitrosamines that would induce the crosslinks between the DNA complementary base pairs and initiate cancer finally.
Starting Page	309
Ending Page	312
File Size	584522
Page Count	4
File Format	PDF
ISBN	9781424410774
DOI	10.1109/ICCME.2007.4381745
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2007-05-23
Publisher Place	China
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Pervasive computing Computational modeling Optimization methods Nitrosamines Educational institutions Biochemistry DNA alkylation Image analysis Ab initio Frequency Performance analysis DNA computing Biomedical engineering
Content Type	Text
Resource Type	Article

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