Effect of phenolic radicals on the geometry and electronic structure of DNA base pairs: computational study

Mohammad Zarei, Abdolvahab Seif (), Khaled Azizi (), Mohanna Zarei () and Jamil Bahrami ()
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Mohammad Zarei: #x2020;Department of Chemistry, University of Kurdistan, 66177-15177, Sanandaj, Iran
Abdolvahab Seif: #x2020;Department of Chemistry, University of Kurdistan, 66177-15177, Sanandaj, Iran
Khaled Azizi: #x2020;Department of Chemistry, University of Kurdistan, 66177-15177, Sanandaj, Iran
Mohanna Zarei: #x2225;Department of Civil Engineering, University of Kurdistan, 6517-15175, Sanandaj, Iran
Jamil Bahrami: #x2225;Department of Civil Engineering, University of Kurdistan, 6517-15175, Sanandaj, Iran

International Journal of Modern Physics C (IJMPC), 2016, vol. 27, issue 10, 1-17

Abstract: In this paper, we show the reaction of a hydroxyl, phenyl and phenoxy radicals with DNA base pairs by the density functional theory (DFT) calculations. The influence of solvation on the mechanism is also presented by the same DFT calculations under the continuum solvation model. The results showed that hydroxyl, phenyl and phenoxy radicals increase the length of the nearest hydrogen bond of adjacent DNA base pair which is accompanied by decrease in the length of furthest hydrogen bond of DNA base pair. Also, hydroxyl, phenyl and phenoxy radicals influenced the dihedral angle between DNA base pairs. According to the results, hydrogen bond lengths between AT and GC base pairs in water solvent are longer than vacuum. All of presented radicals influenced the structure and geometry of AT and GC base pairs, but phenoxy radical showed more influence on geometry and electronic properties of DNA base pairs compared with the phenyl and hydroxyl radicals.

Keywords: Density functional theory; DNA; phenolic radicals; base pair; hydrogen bond; electronic properties (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1142/S0129183116501199

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