Metformin Analogs for Diabetes Treatment
Session Number
Project ID: MEDH 42
Advisor(s)
Dr. John Thurmond, Illinois Mathematics and Science Academy
Discipline
Medical and Health Sciences
Start Date
17-4-2024 9:40 AM
End Date
17-4-2024 9:55 AM
Abstract
Metformin is used to treat Diabetes, a disease that plagues people worldwide. Metformin binds to the MF8 ligand, and strengthening that binding affinity indicates that there is less need for more doses of the medication. Computational drug design was used due to its cost- effectiveness and ability to display certain molecules while also saving time for researchers. Utilizing the SeeSAR program we designed approximately 750 analogs of metformin. We want the binding affinity value to be as small as possible as it means the drug is able to bind more effectively as the concentration needed for effective binding is a lot less. After designing other analogs, the five molecules that displayed the strongest binding affinities were selected to be analyzed in ADMETlab and admetSAR in order to discern physicochemical properties. Metformin’s lower boundary for binding affinity is 3067829 nM, the molecule with the best binding affinity has a lower boundary binding affinity of 0.002008 nM, >1.5 billion times stronger binding, an extreme improvement of the binding affinity.
Metformin Analogs for Diabetes Treatment
Metformin is used to treat Diabetes, a disease that plagues people worldwide. Metformin binds to the MF8 ligand, and strengthening that binding affinity indicates that there is less need for more doses of the medication. Computational drug design was used due to its cost- effectiveness and ability to display certain molecules while also saving time for researchers. Utilizing the SeeSAR program we designed approximately 750 analogs of metformin. We want the binding affinity value to be as small as possible as it means the drug is able to bind more effectively as the concentration needed for effective binding is a lot less. After designing other analogs, the five molecules that displayed the strongest binding affinities were selected to be analyzed in ADMETlab and admetSAR in order to discern physicochemical properties. Metformin’s lower boundary for binding affinity is 3067829 nM, the molecule with the best binding affinity has a lower boundary binding affinity of 0.002008 nM, >1.5 billion times stronger binding, an extreme improvement of the binding affinity.