scholarly journals One-Electron Reduction Potential of the Neutral Guanyl Radical in the GC Base Pair of Duplex DNA

2009 ◽  
Vol 131 (14) ◽  
pp. 5203-5207 ◽  
Author(s):  
Sujata S. Shinde ◽  
Andrej Maroz ◽  
Michael P. Hay ◽  
Robert F. Anderson
Keyword(s):  
Base Pair ◽  
Reduction Potential ◽  
Duplex Dna ◽  
Electron Reduction

The reduction potential of the slipped GC base pair in one-electron oxidized duplex DNA

2020 ◽  
Vol 22 (2) ◽  
pp. 642-646
Author(s):  
Robert F. Anderson ◽  
Sujata S. Shinde ◽  
Andrej Maroz ◽  
Jóhannes Reynisson
Keyword(s):  
Base Pair ◽  
Reduction Potential ◽  
Duplex Dna

The kinetics and energetics for the perturbation of the GC base pair radical to a more stable ‘slipped structure are determined.

scholarly journals Isosteric and fluorescent DNA base pair formed by 4-amino-phthalimide and 2,4-diaminopyrimidine: melting, structure, and THz polar solvation dynamics

2016 ◽  
Vol 18 (9) ◽  
pp. 6813-6820 ◽  
Author(s):  
L. Dehmel ◽  
F. Berndt ◽  
M. Weinberger ◽  
M. Sajadi ◽  
I. Ioffe ◽  
...  
Keyword(s):  
Base Pair ◽  
Solvation Dynamics ◽  
Duplex Dna ◽  
Dna Base ◽  
Dna Base Pair ◽  
Polar Solvation

An artificial base pair in duplex DNA, formed by 2,4-diaminopyrimidine and fluorescent 4-aminophthalimide C-nucleosides, is characterized spectroscopically, for use in femtosecond solvation dynamics.

scholarly journals One-Electron Reduction Potentials: Calibration of Theoretical Protocols for Morita–Baylis–Hillman Nitroaromatic Compounds in Aprotic Media

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2129 ◽  
Author(s):  
Amauri Francisco da Silva ◽  
Antonio João da Silva Filho ◽  
Mário Vasconcellos ◽  
Otávio Luís de Santana
Keyword(s):  
Cyclic Voltammetry ◽  
Biological Activity ◽  
Chemical Structure ◽  
Reduction Potential ◽  
Chemical Reactivity ◽  
Nitroaromatic Compounds ◽  
Reduction Potentials ◽  
Electron Reduction ◽  
The One ◽  
Antileishmanial Activities

Nitroaromatic compounds—adducts of Morita–Baylis–Hillman (MBHA) reaction—have been applied in the treatment of malaria, leishmaniasis, and Chagas disease. The biological activity of these compounds is directly related to chemical reactivity in the environment, chemical structure of the compound, and reduction of the nitro group. Because of the last aspect, electrochemical methods are used to simulate the pharmacological activity of nitroaromatic compounds. In particular, previous studies have shown a correlation between the one-electron reduction potentials in aprotic medium (estimated by cyclic voltammetry) and antileishmanial activities (measured by the IC50) for a series of twelve MBHA. In the present work, two different computational protocols were calibrated to simulate the reduction potentials for this series of molecules with the aim of supporting the molecular modeling of new pharmacological compounds from the prediction of their reduction potentials. The results showed that it was possible to predict the experimental reduction potential for the calibration set with mean absolute errors of less than 25 mV (about 0.6 kcal·mol−1).

scholarly journals Mutually Isomeric 2- and 4-(3-Nitro-1,2,4-triazol-1-yl)pyrimidines Inspired by an Antimycobacterial Screening Hit: Synthesis and Biological Activity against the ESKAPE Panel of Pathogens

Antibiotics ◽  
2020 ◽  
Vol 9 (10) ◽  
pp. 666
Author(s):  
Sergey Chuprun ◽  
Dmitry Dar’in ◽  
Elizaveta Rogacheva ◽  
Liudmila Kraeva ◽  
Oleg Levin ◽  
...  
Keyword(s):  
Cyclic Voltammetry ◽  
Antibacterial Activity ◽  
Reduction Potential ◽  
Gram Negative ◽  
Reduction Potentials ◽  
Apparent Correlation ◽  
Electron Reduction ◽  
Activity Loss ◽  
Eskape Pathogens ◽  
Bioactivity Profile

Starting from the structure of antimycobacterial screening hit OTB-021 which was devoid of activity against ESKAPE pathogens, we designed, synthesized and tested two mutually isomeric series of novel simplified analogs, 2- and 4-(3-nitro-1,2,4-triazol-1-yl)pyrimidines, bearing various amino side chains. These compounds demonstrated a reverse bioactivity profile being inactive against M. tuberculosis while inhibiting the growth of all ESKAPE pathogens (with variable potency patterns) except for Gram-negative P. aeruginosa. Reduction potentials (E1/2, V) measured for selected compounds by cyclic voltammetry were tightly grouped in the −1.3–−1.1 V range for a reversible single-electron reduction. No apparent correlation between the E1/2 values and the ESKAPE minimum inhibitory concentrations was established, suggesting possible significance of other factors, besides the compounds’ reduction potential, which determine the observed antibacterial activity. Generally, more negative E1/2 values were displayed by 2-(3-nitro-1,2,4-triazol-1-yl)pyrimidines, which is in line with the frequently observed activity loss on moving the 3-nitro-1,2,4-triazol-1-yl moiety from position 4 to position 2 of the pyrimidine nucleus.

HgIIIon Specifically Binds with T:T Mismatched Base Pair in Duplex DNA

2010 ◽  
Vol 16 (44) ◽  
pp. 13218-13225 ◽  
Author(s):  
Hidetaka Torigoe ◽  
Akira Ono ◽  
Tetsuo Kozasa
Keyword(s):  
Base Pair ◽  
Duplex Dna ◽  
Mismatched Base Pair
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