DFT Study of Interaction between Teriflunomide and β-cyclodextrin.

Area of Science:

• Computational Chemistry
• Materials Science
• Drug Delivery Systems

Background:

• Investigates the molecular interactions between Teriflunomide and β-cyclodextrin.
• Focuses on gas-phase interactions to understand fundamental binding properties.

Purpose of the Study:

• To explore the complexation of Teriflunomide with β-cyclodextrin using computational methods.
• To assess the suitability of β-cyclodextrin as a carrier for Teriflunomide.

Main Methods:

• Employs Density Functional Theory (DFT) for electronic structure calculations.
• Utilizes Time-Dependent Density Functional Theory (TDDFT) to analyze electronic spectra.
• Performs Natural Bond Orbital (NBO) analysis to determine charge transfer characteristics.

Main Results:

• DFT calculations elucidate non-bonded interaction effects on chemical shift tensors and electronic properties.
• NBO analysis confirms β-cyclodextrin acts as an electron donor and Teriflunomide as an electron acceptor.
• TDDFT calculations show adsorption effects on the maximum wavelength of the electronic spectra.

Conclusions:

• The study establishes the feasibility of using β-cyclodextrin for Teriflunomide delivery.
• The findings suggest potential applications in targeted drug delivery to diseased cells.