Physical Sciences and Mathematics Commons^™

Molecular Docking Study Of Itpa Protein Substrate Complex, Aulane F. Mpouli

2020 McNair Scholar Collection

ITPA is an enzyme that is responsible for maintaining a proper level of nonstandard nucleotides in cells. The enzyme is associated with adverse drug reactions for thiopurine or ribavirin therapy. The prediction of drug interactions sites in ITPA protein is important for modulating ITPA-related drug toxicity. There are a vast number of tools available to predict molecular interactions between receptors and ligands. The methods utilized in this study include computational docking to explore bound conformation and energy in the binding of ITP to ITPA protein. The docking results reveal how well ITPA and ITP bind together in comparison to the …