The influence of Cu+ binding to hypoxanthine on stabilization of mismatches involving hypoxanthine and DNA bases: a DFT study

Journal of Biomolecular Structure & Dynamics
Hamid Reza MasoodiZahra Ghaderi

Abstract

In the present work, the influence of Cu+ binding to N3- and N7-positions of hypoxanthine on energetic, geometrical and topological properties of hypoxanthine-guanine, hypoxanthine-adenine, hypoxanthine-cytosine, hypoxanthine-thymine and hypoxanthine-hypoxanthine mismatches is theoretically investigated. The calculations, in gas phase, are performed at B3LYP/6-311++G(3df,3pd) level of theory. Unlike the other mispairs, Cu+ binding to N3-position of hypoxanthine causes the proton transfer process from enol form of hypoxanthine to imino forms of adenine and cytosine. This process also occurs in all mismatches having enol form of hypoxanthine when Cu+ binds to N7-position of hypoxanthine. The mismatches are stabilized by hydrogen bonds. The influence of Cu+ on hydrogen bonds is also examined by atoms in molecules (AIM) and natural bond orbital (NBO) analyses. Communicated by Ramaswamy H. Sarma.

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Citations

Aug 19, 2020·Journal of Molecular Graphics & Modelling·Mojdeh Rafizadeh Shahi, Sotoodeh Bagheri

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Methods Mentioned

BETA
deamination
nucleic acid sequencing
NMR

Software Mentioned

Multiwfn
NBO
VMD
AIM
Gaussian 09
Gaussian

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