Substituent effect of large conjugate groups on the DNA base pair derivatives: Density functional study

2005 ◽  
Vol 104 (1) ◽  
pp. 79-86 ◽  
Author(s):  
Fancui Meng ◽  
Huanjie Wang ◽  
Weiren Xu ◽  
Chengbu Liu
Keyword(s):  
Base Pair ◽  
Substituent Effect ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Dna Base ◽  
Dna Base Pair

Attacking mechanism of hydroxyl radical to DNA base-pair: density functional study in vacuum and in water

2014 ◽  
Vol 33 (1) ◽  
pp. 158-166 ◽  
Author(s):  
Eisuke Shimizu ◽  
Yuki Tokuyama ◽  
Naoko Okutsu ◽  
Kazuya Nomura ◽  
Victor I. Danilov ◽  
...  
Keyword(s):  
Hydroxyl Radical ◽  
Base Pair ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Dna Base ◽  
Pair Density ◽  
Dna Base Pair

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

2016 ◽  
Vol 27 (10) ◽  
pp. 1650119 ◽  
Author(s):  
Mohammad Zarei ◽  
Abdolvahab Seif ◽  
Khaled Azizi ◽  
Mohanna Zarei ◽  
Jamil Bahrami
Keyword(s):  
Hydrogen Bond ◽  
Dft Calculations ◽  
Base Pair ◽  
Density Functional ◽  
Base Pairs ◽  
Water Solvent ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Phenoxy Radicals ◽  
Dna Base Pair

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.

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