Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design
Yazarlar (5)
S. Irani Islamic Azad University, Science And Research Branch, İran
B. Honarparvar
S. Atyabi
M. Sadeghizadeh
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | International Journal of Nanomedicine | ||
| Dergi ISSN | 1178-2013 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2011 |
| Cilt / Sayı / Sayfa | 6 / 1 / 213–218 | DOI | 10.2147/ijn.s14632 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-80052040901&partnerID=MN8TOARS | ||
| Özet |
| 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-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-solvent and solvent-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. |
| Anahtar Kelimeler |
| p53 | CUA | mutation | ab initio method | NMR shielding |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 5 |
| Scopus | 6 |