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

Abstract

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