%0 Journal Article
%T Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design
%A S Irani
%A M Monajjemi
%A B Honarparvar
%A et al
%J International Journal of Nanomedicine
%D 2011
%I 
%R http://dx.doi.org/10.2147/IJN.S14632
%X vestigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design Perspectives (3531) Total Article Views Authors: S Irani, M Monajjemi, B Honarparvar, et al Published Date January 2011 Volume 2011:6 Pages 213 - 218 DOI: http://dx.doi.org/10.2147/IJN.S14632 S Irani1, M Monajjemi2, B Honarparvar2, SM Atyabi3, M Sadeghizadeh4 1Department of Biology, 2Department of Chemistry, 3Department of Medical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran; 4Department of Genetics, School of Biological Sciences, Tarbiat Modares University, Tehran, Iran Abstract: The p53 tumor-suppressor gene encodes a nuclear phosphoprotein with cancer-inhibiting properties. The most probable cancerous mutations occur as point mutations in exons 5 up to 8 of p53, as a base pair substitution that encompasses CUA and GAT sequences. As DNA drug design represents a direct genetic treatment of cancer, in the research reported computational drug design was carried out to explore, at the Hartree¨CFock level, effects of solvents on the thermochemical properties and nuclear magnetic resonance (NMR) shielding tensors of some atoms of CUA involved in the hydrogen-bonding network. The observed NMR shielding variations of the solutes caused by solvent change seemed significant and were attributed to solvent polarity, and solute¨Csolvent and solvent¨Csolute hydrogen-bonding interactions. The results provide a reliable insight into the nature of mutation processes. However, to improve our knowledge of the hydration pattern more rigorous computations of the hydrated complexes are needed.
%K p53
%K CUA
%K mutation
%K ab initio method
%K NMR shielding
%U https://www.dovepress.com/investigation-of-solvent-effect-and-nmr-shielding-tensors-of-p53-tumor-peer-reviewed-article-IJN