Theoretical prediction of the p53 gene mutagenic mechanism induced by trans-4-hydroxy-2-nonenal.

Theoretical prediction of the p53 gene mutagenic mechanism induced by trans-4-hydroxy-2-nonenal. Research Abstract Details 

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Theoretical prediction of the p53 gene mutagenic mechanism induced by trans-4-hydroxy-2-nonenal. Abstract Text:

Dianxiang Xing,Lixiang Sun,Robert I Cukier,Yuxiang Bu,

The reaction mechanism of guanine with trans-4-hydroxyl-2-nonenal (4-HNE) and the mutagenic mechanism induced by adducts have been theoretically predicted at a molecular level from the energy point of view. 4-HNE directly reacts with guanine via three steps, yielding eventually four main diastereoisomers: trans-4-HNE-dG adducts. A concerted six-atom-centered transition state is proposed for the first step, while the last two steps are involved in four-membered-ring transition states. The third step is the rate-determining step. The studies of base pairing properties of trans-4-HNE-dG adducts with A, T, C, A*, and T* together with the relationship between the mutation and structure of trans-4-HNE-dG indicate that syn- and anti-conformations of trans-4-HNE-dG around the glycosidic bond are favorable for pairing with A* and T*, respectively, in the parental generation. As a result, the GC --> CG or GC --> TA mutation may be generated from the syn-4-HNE-dGA* during replication. Nevertheless, anti-4-HNE-dGT* creates GC --> TA mutation or nonmutagenesis. Moreover, syn-4-HNE-dGA* has a slightly higher probability to be generated than anti-4-HNE-dGT* in the parental generation; therefore, the GC to TA transversion is predominant among the mutations. In addition, no correlation between the mutations and the stereochemistry of C6 and C8 of trans-4-HNE-dG adducts was found in this work. Our mutational results have interpreted well a part of the discrete experimental observations, but the mutagenic process itself has not previously been characterized, through either computation or experiment.

Theoretical prediction of the p53 gene mutagenic mechanism induced by trans-4-hydroxy-2-nonenal. Publishing Authors By Initials

D Xing,L Sun,RI Cukier,Y Bu,

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Theoretical prediction of the p53 gene mutagenic mechanism induced by trans-4-hydroxy-2-nonenal. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: The journal of physical chemistry. B

VOLUME: 111

Page Numbers: 5362-71

Journal Abbreviation:

ISSN: 1520-6106

DAY: 18

MONTH: 04

YEAR: 2007

Theoretical prediction of the p53 gene mutagenic mechanism induced by trans-4-hydroxy-2-nonenal. Information

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LANGUAGE: eng

NlmUniqueID: 101157530

Theoretical prediction of the p53 gene mutagenic mechanism induced by trans-4-hydroxy-2-nonenal. Keywords Mesh Terms:

KEYWORDS: Software

MESH TERMS: genetics

Chemical & Substance for Abstract: Theoretical prediction of the p53 gene mutagenic mechanism induced by trans-4-hydroxy-2-nonenal. Information

Substance Name: Guanine

Registry Number: 73-40-5

Grant and Affiliation Information for Theoretical prediction of the p53 gene mutagenic mechanism induced by trans-4-hydroxy-2-nonenal.

AFFILIATION: Institute of Theoretical Chemistry, Shandong University, Jinan, 250100, People's Republic of China.

Country: United States

AGENCY: United States NIGMS

GRANT: GM62790

ACRONYM: GM

MEDLINETA: J Phys Chem B

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