The Binding Energies and Interactions of a Gastric Carcinoma Segment with the Polymer Segment (2E,4R,5S)-2,3,4,5-tetrahydroxy-6-(palmitoyloxy)hex-2-enoic acid Using Molecular Modeling
Advisor(s)
Dr. Joe Golab; Illinois Mathematics and Science Academy
Discipline
Chemistry
Start Date
19-4-2023 8:50 AM
End Date
19-4-2023 9:05 AM
Abstract
We modeled the binding of a segment of gastric carcinoma to the polymer segment (2E,4R,5S)-2,3,4,5-tetrahydroxy-6-(palmitoyloxy)hex-2-enoic acid using SPARTAN Student v9. Our aim is to provide more data to the drug industry on how gastric carcinoma binds to molecular strands and, by analogy, real proteins. When producing drugs for different diseases, scientists can save time and resources using modeling software because computational results help prioritize leads to follow-up in the laboratory. To begin our calculations, we found a specific model of the substrate polymer and cancer we wished to study. Once we built these molecular models, we applied the SPARTAN Molecular Mechanics Force Field (MMFF) to predict binding energy between the two models. To model the binding interaction between the cancer and polymer strands, we divided the strand of cancer protein into five binding sites. Then we placed the polymer in 20 different positions along the cancer strand and measured the binding energy of the interaction between the molecules. Once we had those energy values, we used two formulas to help us compare the energies and to make predictions of how the cancer strand binds to the polymer segment.
The Binding Energies and Interactions of a Gastric Carcinoma Segment with the Polymer Segment (2E,4R,5S)-2,3,4,5-tetrahydroxy-6-(palmitoyloxy)hex-2-enoic acid Using Molecular Modeling
We modeled the binding of a segment of gastric carcinoma to the polymer segment (2E,4R,5S)-2,3,4,5-tetrahydroxy-6-(palmitoyloxy)hex-2-enoic acid using SPARTAN Student v9. Our aim is to provide more data to the drug industry on how gastric carcinoma binds to molecular strands and, by analogy, real proteins. When producing drugs for different diseases, scientists can save time and resources using modeling software because computational results help prioritize leads to follow-up in the laboratory. To begin our calculations, we found a specific model of the substrate polymer and cancer we wished to study. Once we built these molecular models, we applied the SPARTAN Molecular Mechanics Force Field (MMFF) to predict binding energy between the two models. To model the binding interaction between the cancer and polymer strands, we divided the strand of cancer protein into five binding sites. Then we placed the polymer in 20 different positions along the cancer strand and measured the binding energy of the interaction between the molecules. Once we had those energy values, we used two formulas to help us compare the energies and to make predictions of how the cancer strand binds to the polymer segment.