Investigation of Solvent Effect on CUA Codon Mutation: NMR Shielding Study

Subject Areas : Journal of Physical & Theoretical Chemistry

S. Irani ¹ , M. Monajjemi ² , S.M Atyabi ³ , M. Sadegizadeh ⁴ , M. Heshmat ⁵ , T. Nejadsattari ⁶

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Received: 2015-05-09 Accepted : 2015-05-09 Published : 2008-05-01

Keywords: P53, CUA, Mutation, Ab initio method, NMR shielding,

Abstract :

P53 is one of the gene that has important role in human cell cycle and in the human cancers too.Models of codon substitution make it possible to separate mutational biases in the DNA fromselective constraints on the protein, and offer a great advantage over amino acid models forunderstanding the evolutionary process of proteins and protein-coding DNA sequences. In thiswork, we investigated about CUA codon in exon5 of p53 that has mutated to CCA codon.We studied solvent effects on CUA codon by theoretical method, because the most of biologicalsystems studied in solution and solvents have essential role in mutation of genes. Five solventsconsist of acetone, ethanol, methanol, DMSO and water are predicated using ab initio method.Also, indirect (Au ind) solvent effects are obtained and NMR shielding tensors (ppm) have beencomputed with the continuous set of the gauge independent atomic orbital (GIAO) method.