The Relationship Between Modifications Made to Captisol and the Binding Energies and Solubility of an Inclusion Complex with Resveratrol
School Name
Spring Valley High School
Grade Level
11th Grade
Presentation Topic
Chemistry
Presentation Type
Non-Mentored
Abstract
Many of the top orally administrative drugs are practically insoluble. About 40% of approved and 90% of unapproved drugs are poorly water-soluble. In addition, 39.7% of the top 200 orally administered drugs are practically insoluble (Xie et al., 2024; Rodriguez-Aller et al., 2015). Resveratrol, a poorly soluble antioxidant, inhibits medical issues including MCF-7 breast cancer, Alzheimer's, and Parkinson's disease (Kursvietiene, 2023). The purpose of this experiment was to investigate the relationship between the solvation of the inclusion complex between altered forms of Captisol and resveratrol through the measurement of binding affinity and solvation free energy. The objective of the study was to develop a Captisol derivative capable of producing a higher solvation free energy with resveratrol through molecular dynamics simulations. Computations and editing software revolved around the usage of PyMOL, Vina, and ORCA. Inclusion complex derivatives were made through carbon and chlorine alterations and showed near-zero free energy of solvation and higher affinity and stability than the original complex. It was concluded that the modifications made to the binding sites of Captisol did not adhere to the properties of resveratrol such that solvation free energy would increase.
Recommended Citation
Zaatar, Abdulrahman, "The Relationship Between Modifications Made to Captisol and the Binding Energies and Solubility of an Inclusion Complex with Resveratrol" (2025). South Carolina Junior Academy of Science. 68.
https://scholarexchange.furman.edu/scjas/2025/all/68
Location
PENNY 214
Start Date
4-5-2025 11:15 AM
Presentation Format
Oral and Written
Group Project
No
The Relationship Between Modifications Made to Captisol and the Binding Energies and Solubility of an Inclusion Complex with Resveratrol
PENNY 214
Many of the top orally administrative drugs are practically insoluble. About 40% of approved and 90% of unapproved drugs are poorly water-soluble. In addition, 39.7% of the top 200 orally administered drugs are practically insoluble (Xie et al., 2024; Rodriguez-Aller et al., 2015). Resveratrol, a poorly soluble antioxidant, inhibits medical issues including MCF-7 breast cancer, Alzheimer's, and Parkinson's disease (Kursvietiene, 2023). The purpose of this experiment was to investigate the relationship between the solvation of the inclusion complex between altered forms of Captisol and resveratrol through the measurement of binding affinity and solvation free energy. The objective of the study was to develop a Captisol derivative capable of producing a higher solvation free energy with resveratrol through molecular dynamics simulations. Computations and editing software revolved around the usage of PyMOL, Vina, and ORCA. Inclusion complex derivatives were made through carbon and chlorine alterations and showed near-zero free energy of solvation and higher affinity and stability than the original complex. It was concluded that the modifications made to the binding sites of Captisol did not adhere to the properties of resveratrol such that solvation free energy would increase.
