Influence of Single Deuterium Replacement on Frequency of Hydrogen Bond Dissociation in IFNA17 under the Highest Critical Energy Range

Abstract

The effect of single substitutions of protium for deuterium in hydrogen bonds between pairs of nitrogenous bases on the open states occurrence probability at high critical breaking energies of these bonds has been studied. The study was carried out using numerical methods based on the angular mathematical model of DNA. The IFNA17 gene was divided into three approximately equal parts. A comparison of the open states occurrence probability in these parts of the gene was done. To improve the accuracy of the results, a special data processing algorithm was developed. The developed methods have shown their suitability for taking into account the occurrence of open states in the entire range of high critical energies. It has been established that single 2H/1H substitutions in certain nitrogenous bases can be a mechanism for maintaining the vital activity of IFNA17 under critical conditions. In general, the developed method of the mathematical modeling provide unprecedented insight into the DNA behavior under the highest critical energy range, which greatly expands scientific understanding of nucleobases interaction.

Influence of a Single Deuterium Substitution for Protium on the Frequency Generation of Different-Size Bubbles in IFNA17

“…These data point out not only the significance of the AT/GC ratio for the initiation of the DNA denaturation process but also the importance of this ratio for bubble lifetimes and the stability of their particular groups. Furthermore, using such a mathematical approach, it is possible to reduce the proportion of both false positive and false negative results in the analysis of the intensity of hydrogen bond dissociation when studying DNA molecular dynamics [85,86].…”

“…For each DNA bubble group and OS under varied energies, the nucleobases with P i max and higher P i were selected for the "Maximum" range and their sum was n max , and the nucleobases with P i min and lower P i were selected as representatives for the "Minimum" range and their sum was n min [85]. According to the below-presented variant of the modified BJ algorithm adapted for DNA bubbles [86], every P i of the bubbles or OS was arranged from P i min to P i max and their numbers were calculated in each gene part:…”