Event Title

Experimentation with Small Molecule Inhibitors

Session Number

Project ID: CHEM 05

Advisor(s)

Dr. Joseph Golab, Illinois Mathematics and Science Academy

Discipline

Chemistry

Start Date

20-4-2022 9:30 AM

End Date

20-4-2022 9:45 AM

Abstract

In the field of drug discovery, the use of small molecule inhibitors have become a prevalent strategy when developing drugs. In the p53-MDM2 protein-protein interaction, many novel small molecule inhibitors in the past 10 years have entered clinical trials to inhibit this protein interaction. There are many different types of small molecule inhibitors for this inhibitor such as MDMX or MDMX/MDM2, where different combinations of inhibitors have been used together to regulate the protein interaction. This study specifically focuses on a single Nutlin-3a inhibitor that is currently going through clinical trials to determine how it could be improved to receive more information as to how to construct an effective small molecule inhibitor. The study uses a molecular modelling approach through a program called SPARTAN to determine molecular weights and energies of small molecule inhibitors and determining which factors are the most important when developing inhibitors. This study breaks down the Nutlin-3a inhibitor and focuses on small parts on the molecular level to observe how the molecule interact with each other and seeing the effect of changing a small part of the protein. Combinatorial and molecular mechanic methods are used to predict how the model affects the function of the inhibitor.

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Apr 20th, 9:30 AM Apr 20th, 9:45 AM

Experimentation with Small Molecule Inhibitors

In the field of drug discovery, the use of small molecule inhibitors have become a prevalent strategy when developing drugs. In the p53-MDM2 protein-protein interaction, many novel small molecule inhibitors in the past 10 years have entered clinical trials to inhibit this protein interaction. There are many different types of small molecule inhibitors for this inhibitor such as MDMX or MDMX/MDM2, where different combinations of inhibitors have been used together to regulate the protein interaction. This study specifically focuses on a single Nutlin-3a inhibitor that is currently going through clinical trials to determine how it could be improved to receive more information as to how to construct an effective small molecule inhibitor. The study uses a molecular modelling approach through a program called SPARTAN to determine molecular weights and energies of small molecule inhibitors and determining which factors are the most important when developing inhibitors. This study breaks down the Nutlin-3a inhibitor and focuses on small parts on the molecular level to observe how the molecule interact with each other and seeing the effect of changing a small part of the protein. Combinatorial and molecular mechanic methods are used to predict how the model affects the function of the inhibitor.