Discipline: Chemistry and Chemical Sciences
Subcategory: Biochemistry (not Cell and Molecular Biology and Genetics)
Sharnek Walker - Jackson State University
Co-Author(s): Glake Hill, Jackson State University, Jackson, MS
The human body is introduced to metal ions through ingestion of contaminated foods and water, direct contact or injection. The toxic metal ions can be harmful to the human body and cause diseases like Alzheimer’s disease and cancer. Metals, like iron, are present in the body, but in excess levels the effects of these metals could be detrimental to biological molecules and the functioning processes. For example, the metal ions can cause the production of reactive oxygen species (ROS), thus causing oxidative stress to biological molecules, like deoxyribonucleic acid (DNA). The Fenton reaction produces the hydroxyl radical, which is a ROS that is detrimental to the human body. Understanding the spontaneity of the different nucleobases interacting with the hydroxyl radical to produce mutated bases can help in limiting the damage caused to DNA. Employing computational approaches provides a method for answering these unknowns that are less expensive and time consuming than traditional experimental approaches. In addition, computational data may help direct future experimental investigations. Traditional DFT methods were employed to investigate the interaction between the DNA bases and hydroxyl radicals produced from the Fenton reaction. Energy values were compared to previous theoretical literature and are in good agreement with the studied reactions. Future studies will include solvent models to simulate biological molecules in the body.Not Submitted
Funder Acknowledgement(s): Title III Graduate Fellowship Program NSF-CREST Interdisciplinary Center for Nanotoxicity at Jackson State University.
Faculty Advisor: Glake Hill, firstname.lastname@example.org