Encapsulation of 5-fluorouracil in cholesteryl-modified cyclodextrin: thermal, spectral, and computational assessment of drug inclusion efficiency.

This research investigates the encapsulation of 5-fluorouracil (5-FU) within cholesteryl-modified β-cyclodextrin (CD21chol) and aims to elucidate the drug inclusion efficiency through a comprehensive analysis employing both experimental and computational techniques. The study employs thermogravimetric characterization to assess the thermal stability of the encapsulated complex and infrared measurements to explore the vibrational characteristics, providing valuable insights into the physicochemical properties. Additionally, molecular simulations are employed to evaluate the interactions between 5-FU and CD21chol on the molecular-level dynamics of drug encapsulation. This integrated approach facilitates a comprehensive understanding of encapsulation, offering valuable data for developing drug delivery systems.