Abstract

Introduction: This study employs Density Functional Theory (DFT) to investigate the interactions between Teriflunomide and β-cyclodextrin in the gas phase.

Method: The non-bonded interaction effects of the Teriflunomide compound with β- cyclodextrin on the chemical shift tensors, electronic properties, and natural charge were also observed. An analysis of the natural bond orbital (NBO) indicated that the molecule β-cyclodextrin as an electron donor functions while Teriflunomide functions as an electron acceptor in the complex β-cyclodextrin/Teriflunomide.

Result: The electronic spectra of the Teriflunomide drug and complex β-cyclodextrin/ Teriflunomide were calculated by Time-Dependent Density Functional Theory (TDDFT) to investigate the adsorption effects of the Teriflunomide drug over β-cyclodextrin on maximum wavelength.

Conclusion: As a result, the possibility of the use of β-cyclodextrin for Teriflunomide delivery to the diseased cells has been established.

Keywords: Teriflunomide, β-cyclodextrin, DFT, NBO, Disease, Drug delivery.