Murray State University
Computational Investigations on the Intramolecular and Intermolecular Interactions of the DNA Base Cytosine and Reactive Species
Institution
Murray State University
Faculty Advisor/ Mentor
Wafaa Fawzy
Abstract
Reactive species, produced by oxidation processes in human bodies, is thought to play a major role in the development of many diseases by damaging the DNA/RNA molecules. Understanding how these reactive species interact with DNA/RNA, is a vital component in understanding the mechanism of reactive species damage on the molecular level. The purpose of this study was to explore how reactive species interact with nucleotide bases. Such interactions were explored using computational chemistry, where different levels of theories were employed to characterize the intermolecular and intramolecular potential energy surfaces. These calculations included geometry optimizations, vibrational frequency calculations, fixed and relaxed potential energy scans. This study was primarily focused on the fluoride ion and superoxide species interactions with cytosine. Results of this study show that the fluoride ion interacts with different sights on cytosine. One of these reactive sights includes a hydrogen bond that plays a major role in the stability of the DNA/RNA molecule. Disruption of such a hydrogen bond can cause further damage to the DNA/RNA molecule, which may give rise to mutations that lead to malfunctions in the body. These investigations could play future roles in medicine by understanding the mechanism of these destructive reactive species.
Computational Investigations on the Intramolecular and Intermolecular Interactions of the DNA Base Cytosine and Reactive Species
Reactive species, produced by oxidation processes in human bodies, is thought to play a major role in the development of many diseases by damaging the DNA/RNA molecules. Understanding how these reactive species interact with DNA/RNA, is a vital component in understanding the mechanism of reactive species damage on the molecular level. The purpose of this study was to explore how reactive species interact with nucleotide bases. Such interactions were explored using computational chemistry, where different levels of theories were employed to characterize the intermolecular and intramolecular potential energy surfaces. These calculations included geometry optimizations, vibrational frequency calculations, fixed and relaxed potential energy scans. This study was primarily focused on the fluoride ion and superoxide species interactions with cytosine. Results of this study show that the fluoride ion interacts with different sights on cytosine. One of these reactive sights includes a hydrogen bond that plays a major role in the stability of the DNA/RNA molecule. Disruption of such a hydrogen bond can cause further damage to the DNA/RNA molecule, which may give rise to mutations that lead to malfunctions in the body. These investigations could play future roles in medicine by understanding the mechanism of these destructive reactive species.