scholarly journals Hydrogen Bonding in DNA Base Pairs:  Reconciliation of Theory and Experiment

2000 ◽  
Vol 122 (17) ◽  
pp. 4117-4128 ◽  
Author(s):  
Célia Fonseca Guerra ◽  
F. Matthias Bickelhaupt ◽  
Jaap G. Snijders ◽  
Evert Jan Baerends
Keyword(s):  
Hydrogen Bonding ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Theory And Experiment

Hydrogen bonding of DNA base pairs by consistent charge equilibration method combined with universal force field

2003 ◽  
Vol 374 (3-4) ◽  
pp. 271-278 ◽  
Author(s):  
Tetsuji Ogawa ◽  
Noriyuki Kurita ◽  
Hideo Sekino ◽  
Osamu Kitao ◽  
Shigenori Tanaka
Keyword(s):  
Hydrogen Bonding ◽  
Force Field ◽  
Base Pairs ◽  
Charge Equilibration ◽  
Dna Base ◽  
Universal Force Field ◽  
Dna Base Pairs

scholarly journals Measurement and Theory of Hydrogen Bonding Contribution to Isosteric DNA Base Pairs

2012 ◽  
Vol 134 (6) ◽  
pp. 3154-3163 ◽  
Author(s):  
Omid Khakshoor ◽  
Steven E. Wheeler ◽  
K. N. Houk ◽  
Eric T. Kool
Keyword(s):  
Hydrogen Bonding ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs

Hydrogen-bonding studies of amino acid side-chains with DNA base pairs

2011 ◽  
Vol 109 (16) ◽  
pp. 1995-2008 ◽  
Author(s):  
P. Deepa ◽  
P. Kolandaivel ◽  
K. Senthilkumar
Keyword(s):  
Hydrogen Bonding ◽  
Amino Acid ◽  
Side Chains ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Amino Acid Side Chains

Hydrogen Bonding and Proton Transfer in ionized DNA Base Pairs, Amino Acids and Peptides

2010 ◽  
pp. 219-243 ◽  
Author(s):  
Luis Rodríguez-Santiago ◽  
Marc Noguera ◽  
Joan Bertran ◽  
Mariona Sodupe
Keyword(s):  
Amino Acids ◽  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs

Binding to gold nanoclusters alters the hydrogen bonding interactions and electronic properties of canonical and size-expanded DNA base pairs

RSC Advances ◽  
2015 ◽  
Vol 5 (61) ◽  
pp. 49408-49419 ◽  
Author(s):  
Sandhya Rai ◽  
Harjinder Singh ◽  
U. Deva Priyakumar
Keyword(s):  
Hydrogen Bonding ◽  
Electronic Properties ◽  
Metal Binding ◽  
Electronic Devices ◽  
Gold Nanoclusters ◽  
Base Pairs ◽  
Hydrogen Bonding Interactions ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Structural Perturbations

Structural perturbations, in terms of size expansion and metal binding, lead to exciting electronic properties which can be exploited in designing novel nano-electronic devices.

New 2-Oxopyridine/2-Thiopyridine Derivatives Tethered to a Benzotriazole with Cytotoxicity on MCF7 Cell Lines and with Antiviral Activities

2020 ◽  
Vol 17 (2) ◽  
pp. 124-137 ◽  
Author(s):  
Adel Mahmoud Attia ◽  
Ahmed Ibrahin Khodair ◽  
Eman Abdelnasser Gendy ◽  
Mohammed Abu El-Magd ◽  
Yaseen Ali Mosa Mohamed Elshaier
Keyword(s):  
Dna Damage ◽  
Anticancer Agents ◽  
Active Compound ◽  
Docking Study ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Antiviral Activities ◽  
Active Methylene ◽  
Damage Study

Background:Perturbation of nucleic acids structures and confirmation by small molecules through intercalation binding is an intriguing application in anticancer therapy. The planar aromatic moiety of anticancer agents was inserted between DNA base pairs leading to change in the DNA structure and subsequent functional arrest.Objective:The final scaffold of the target compounds was annulated and linked to a benzotriazole ring. These new pharmacophoric features were examined as antiviral and anticancer agents against MCF7 and their effect on DNA damage was also assessed.Methods:A new series of fully substituted 2-oxopyridine/2-thioxopyridine derivatives tethered to a benzotriazole moiety (4a-h) was synthesized through Michael cyclization of synthesized α,β- unsaturated compounds (3a-e) with appropriate active methylene derivatives. The DNA damage study was assessed by comet assay. In silico DNA molecular docking was performed using Open Eye software to corroborate the experimental results and to understand molecule interaction at the atomic level.Results:The highest DNA damage was observed in Doxorubicin, followed by 4h, then, 4b, 4g, 4f, 4e, and 4d. The docking study showed that compound 4h formed Hydrogen Bonds (HBs) as a standard ligand with GSK-3. Compound 4h was the most active compound against rotavirus Wa, HAVHM175, and HSV strains with a reduction of 30%, 40%, and 70%, respectively.Conclusion:Compound 4h was the most active compound and could act as a prospective lead molecule for anticancer agent.

On the change of the order od stability of DNA base pairs as a result of the methylation of guanine

1988 ◽  
Vol 53 (9) ◽  
pp. 1943-1945
Author(s):  
Pavel Hobza ◽  
Camille Sandorfy
Keyword(s):  
Ab Initio ◽  
Base Pairs ◽  
Dispersion Energy ◽  
Dna Base ◽  
Dna Base Pairs

The interaction of the 6-O methylguanine cation with cytosine and thymine was studied using the ab initio SCF method in combination with a London type expression for dispersion energy. The structure of the complex formed with cytosine differs from that found previously with guanine itself.

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