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

Document Type : Research Paper




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 from
selective constraints on the protein, and offer a great advantage over amino acid models for
understanding the evolutionary process of proteins and protein-coding DNA sequences. In this
work, 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 biological
systems studied in solution and solvents have essential role in mutation of genes. Five solvents
consist 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 been
computed with the continuous set of the gauge independent atomic orbital (GIAO) method.