scholarly journals DFT study on the attacking mechanisms of H and OH radicals to G-C and A-T base pairs in water

2016 ◽  
Author(s):  
N. Okutsu ◽  
K. Shimamura ◽  
E. Shimizu ◽  
S. Shulga ◽  
V. I. Danilov ◽  
...  
Keyword(s):  
Dft Study ◽  
Oh Radicals ◽  
Base Pairs

Intercalation of Daunomycin into Stacked DNA Base Pairs. DFT Study of an Anticancer Drug

2008 ◽  
Vol 26 (1) ◽  
pp. 115-129 ◽  
Author(s):  
Giampaolo Barone ◽  
Célia Fonseca Guerra ◽  
Noemi Gambino ◽  
Arturo Silvestri ◽  
Antonino Lauria ◽  
...  
Keyword(s):  
Anticancer Drug ◽  
Dft Study ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs

C?H bond dissociation enthalpies of fluorinated formates and estimation of their rate constants for the reactions with OH radicals: A DFT study

2002 ◽  
Vol 34 (9) ◽  
pp. 524-530 ◽  
Author(s):  
Shingo Urata ◽  
Tadafumi Uchimaru ◽  
Asit K. Chandra ◽  
Akira Takada ◽  
Akira Sekiya
Keyword(s):  
Rate Constants ◽  
Dft Study ◽  
Oh Radicals ◽  
Bond Dissociation

scholarly journals On the Dimers Stability of Allicin and Its Derivatives Interacting with AT, GC, and DNA Bridge: DFT Study

2017 ◽  
Vol 2017 ◽  
pp. 1-11
Author(s):  
Mindaugas Macernis
Keyword(s):  
Direct Effect ◽  
Base Pair ◽  
Dft Calculation ◽  
Health Benefits ◽  
Dft Study ◽  
Base Pairs ◽  
Potential Health ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Calculation Results

Allicin and its derivatives are physiologically active molecules with many potential health benefits. It is not clear if they have a direct effect on DNA or protein. In order to elucidate the allicin and its derivatives’ effect on DNA base pairs, we investigated various complexes of base pair and its bridge with an allicin and its derivatives. The investigated allicin derivatives were (E)-Ajoene, (Z)-Ajoene, Amz121, and Bmz73 radicals. The DFT calculation results revealed that the investigated molecules would favor binding to bridge of the base pairs instead of directly affecting the base pairs. The Bmz73 radical could break DNA by change bonding in it because the Bmz73 radical significantly affected the P-O bond of the bridge of base pair.

scholarly journals Role of the backbone of nucleic acids in the stability of Hg2+-mediated canonical base pairs and thymine–thymine mispair: a DFT study

RSC Advances ◽  
2020 ◽  
Vol 10 (67) ◽  
pp. 40969-40982
Author(s):  
Surjit Bhai ◽  
Bishwajit Ganguly
Keyword(s):  
Nucleic Acids ◽  
Dft Study ◽  
Base Pairs ◽  
Canonical Base ◽  
The Stability

Hg2+-mediated PNA–PNA mispair duplex (PTTTTP) is more energetically favoured compared to DNA–DNA mispair duplex (DTTTTD).

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