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Investigation on the electronic structural properties associated with the oxidation damage to the telomeric ssDNA
Zhang, RB; Xu, H; Qu, ZW; Zhang, XK; Ai, XC; Zhang, QY
2002-06-21
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume586Pages:167-175
AbstractThe oxidation damage to telomeric DNA is closely associated with cellular life-span. In order to obtain the information about the factors related to the oxidation damage of telomeric DNA, electron structure of base stacks and effects of base sequence for telomeric ssDNA units of human, plant, and chlamydomonas were studied with a combined method of quantum and molecular mechanics in this paper. The results showed the following. (i) From the energies of the fragments, it can be seen that telomeric ssDNA sequences are more stable than the corresponding non-telomeric ones. B-type telomeric ssDNAs are more stable than the corresponding A-type ones too. The stability of telomeric DNA fragments is mainly from the contribution of G/G and G/A stacks. The results also showed that the electron correlation energy plays an important role in the stacking systems. (ii) The HOMOs of the series -G(3)AT(n)- (n = 2-4) are mainly localized at 5'-G(1). The LUMOs of the same series are from the contributions from 5'-T(1) and 5-T(2). (iii) The E(HOMO) values increase and E(LUMO) values decrease with the increase of the number n in -G(n)- and -G(3)AT(n)- (n = 1-4) for the same ssDNA type (A or B) and sequence direction (telomere or nontelomere), which results in the decrease of DeltaE (E(LUMO) - E(HOMO)) values with the increase of n. The DeltaE values of A-type sequences are always smaller than those of the corresponding B-type ones, which means that the former are more easy to be excited. The E(HOMO) values of A-type fragments are always higher than those of the corresponding B-type ones so that the former are of more stronger tendency to donate electrons than the cases of the latter. (iv) The different effects of base A, stacked at the 3'terminal and 5'terminal of -GGG-, on frontier orbital energies and components were discussed. (v) These results will be helpful to understand the fact that telomeric DNA prefers B-type conformation at the stationary state to make organism more stable for withstanding reactive oxygen species stress from cell metabolism damage. (C) 2002 Elsevier Science B.V. All rights reserved.
KeywordTelomere Oxidization Damage Dna Hfscf Amber Stacking Energy Frontier Orbital Level
Indexed BySCI
Language英语
WOS IDWOS:000176871700016
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/78914
Collection中国科学院化学研究所
Corresponding AuthorZhang, QY
AffiliationChinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Zhang, RB,Xu, H,Qu, ZW,et al. Investigation on the electronic structural properties associated with the oxidation damage to the telomeric ssDNA[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2002,586:167-175.
APA Zhang, RB,Xu, H,Qu, ZW,Zhang, XK,Ai, XC,&Zhang, QY.(2002).Investigation on the electronic structural properties associated with the oxidation damage to the telomeric ssDNA.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,586,167-175.
MLA Zhang, RB,et al."Investigation on the electronic structural properties associated with the oxidation damage to the telomeric ssDNA".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 586(2002):167-175.
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