Conformational Analysis of Genotoxic Benzo[a]pyrene-7,8-dione-Duplex DNA Adducts Using a Molecular Dynamics Method (II)

Title
Conformational Analysis of Genotoxic Benzo[a]pyrene-7,8-dione-Duplex DNA Adducts Using a Molecular Dynamics Method (II)
Author(s)
이현미김표[김표]한성욱[한성욱]김석규
Keywords
POLYCYCLIC AROMATIC-HYDROCARBONS; PARTICLE MESH EWALD; ALPHA-SYNUCLEIN; P53 MUTATIONS; SIMULATION; CANCER; LUNG; STABILITY; CELLS; IDENTIFICATION
Issue Date
201009
Publisher
ADENINE PRESS
Citation
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, v.28, no.3, pp.421 - 430
Abstract
The conformations of the benzo[a]pyrene-7,8-quinone (BPQ) modified oligonucleotide were investigated using molecular dynamic simulation. In the initial structures, the central guanine base was modified with BPQ resulting in the formation of four structurally distinguishable 10-(N(2)-deoxyguanosyl)-9,10-dihydro-9-hydroxy benzo[a]pyrene-7,8-dione adducts (BPQ-G(3,4)). Each of the oligonucleotide adduct consisted of two conformers, namely syn and anti conformations, depending on the rotation around the elycosidic bond between BPQ and the guanine base. The results revealed that the BPQ moiety was located in the major groove for all four syn conformers. The relative energies of these conformers were high, and the backbone largely deviated from the B-form. On the other hand, BPQ was located in the minor groove with relatively low energies, and backbone was retained in all of the anti conformer cases. The most conceivable BPQ-modified double stranded oligonucleotide structure was proposed from the energy calculation and the structural analysis.
URI
http://hdl.handle.net/YU.REPOSITORY/23710
ISSN
0739-1102
Appears in Collections:
문과대학 > 중국언어문화학과 > Articles
이과대학 > 화학생화학부 > Articles
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE