Event Title

A Search for Inhibitors of HGXPRT Using 3D Molecular Docking

Advisor(s)

Dr. Angela Ahrendt; Illinois Mathematics and Science Academy

Discipline

Arts & Humanities

Start Date

21-4-2021 9:10 AM

End Date

21-4-2021 9:25 AM

Abstract

Malaria is a bloodborne disease primarily spread by mosquitoes. In 2019, there were an estimated 229 million cases of malaria worldwide, many of which were in third-world countries. Even though there are drugs that can combat malaria, they are not accessible to most consumers in need because of their high cost and, even if a consumer can access these drugs, they have low efficacy rates. HGXPRT is a purine salvage enzyme synthesized by malaria-causing parasites that is essential for their survival. Studies conducted in the past have concluded that neutralizing HGXPRT is an essential part of finding an affordable cure for malaria. This study focused on introducing different molecular compounds to HGXPRT to find a potential drug to combat malaria. Drug-like compounds from the Medicines for Malaria Venture’s Malaria Box were molecularly docked with the structure 3OZF to determine the potential for binding. Factors considered were Gibbs free energy, FullFitness, and positioning of the ligand relative to the 3OZF molecule compared to the original ligand, hypoxanthine. The goal of this study was to identify and prioritize specific compounds for further testing as potential drugs to combat malaria and to provide the scientific community with this data.

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Apr 21st, 9:10 AM Apr 21st, 9:25 AM

A Search for Inhibitors of HGXPRT Using 3D Molecular Docking

Malaria is a bloodborne disease primarily spread by mosquitoes. In 2019, there were an estimated 229 million cases of malaria worldwide, many of which were in third-world countries. Even though there are drugs that can combat malaria, they are not accessible to most consumers in need because of their high cost and, even if a consumer can access these drugs, they have low efficacy rates. HGXPRT is a purine salvage enzyme synthesized by malaria-causing parasites that is essential for their survival. Studies conducted in the past have concluded that neutralizing HGXPRT is an essential part of finding an affordable cure for malaria. This study focused on introducing different molecular compounds to HGXPRT to find a potential drug to combat malaria. Drug-like compounds from the Medicines for Malaria Venture’s Malaria Box were molecularly docked with the structure 3OZF to determine the potential for binding. Factors considered were Gibbs free energy, FullFitness, and positioning of the ligand relative to the 3OZF molecule compared to the original ligand, hypoxanthine. The goal of this study was to identify and prioritize specific compounds for further testing as potential drugs to combat malaria and to provide the scientific community with this data.