Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design

S Irani1, M Monajjemi2, B Honarparvar2, SM Atyabi3, M Sadeghizadeh41Department 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 Univers...

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Autores principales:	S Irani, M Monajjemi, B Honarparvar, et al
Formato:	article
Lenguaje:	EN
Publicado:	Dove Medical Press 2011
Materias:	Medicine (General) R5-920
Acceso en línea:	https://doaj.org/article/ad9e1365dc3d4699806c0ea380cd006d
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spelling	oai:doaj.org-article:ad9e1365dc3d4699806c0ea380cd006d2021-12-02T05:02:08ZInvestigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design1176-91141178-2013https://doaj.org/article/ad9e1365dc3d4699806c0ea380cd006d2011-01-01T00:00:00Zhttp://www.dovepress.com/investigation-of-solvent-effect-and-nmr-shielding-tensors-of-p53-tumor-a6130https://doaj.org/toc/1176-9114https://doaj.org/toc/1178-2013S Irani1, M Monajjemi2, B Honarparvar2, SM Atyabi3, M Sadeghizadeh41Department 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, IranAbstract: 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&ndash;Fock 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&ndash;solvent and solvent&ndash;solute 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.Keywords: p53, CUA, mutation, ab initio method, NMR shielding S IraniM MonajjemiB Honarparvaret alDove Medical PressarticleMedicine (General)R5-920ENInternational Journal of Nanomedicine, Vol 2011, Iss default, Pp 213-218 (2011)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine (General) R5-920
spellingShingle	Medicine (General) R5-920 S Irani M Monajjemi B Honarparvar et al Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design
description	S Irani1, M Monajjemi2, B Honarparvar2, SM Atyabi3, M Sadeghizadeh41Department 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, IranAbstract: 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&ndash;Fock 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&ndash;solvent and solvent&ndash;solute 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.Keywords: p53, CUA, mutation, ab initio method, NMR shielding
format	article
author	S Irani M Monajjemi B Honarparvar et al
author_facet	S Irani M Monajjemi B Honarparvar et al
author_sort	S Irani
title	Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design
title_short	Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design
title_full	Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design
title_fullStr	Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design
title_full_unstemmed	Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design
title_sort	investigation of solvent effect and nmr shielding tensors of p53 tumor-suppressor gene in drug design
publisher	Dove Medical Press
publishDate	2011
url	https://doaj.org/article/ad9e1365dc3d4699806c0ea380cd006d
work_keys_str_mv	AT sirani investigationofsolventeffectandnmrshieldingtensorsofp53tumorsuppressorgeneindrugdesign AT mmonajjemi investigationofsolventeffectandnmrshieldingtensorsofp53tumorsuppressorgeneindrugdesign AT bhonarparvar investigationofsolventeffectandnmrshieldingtensorsofp53tumorsuppressorgeneindrugdesign AT etal investigationofsolventeffectandnmrshieldingtensorsofp53tumorsuppressorgeneindrugdesign
_version_	1718400785866293248

Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design

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