%0 Journal Article
%T DFT Study of Interaction between Teriflunomide and β-cyclodextrin.
%A Shahi M
%A Falahati D
%J Curr Mol Med
%V 0
%N 0
%D 2024 Jan 15
%M 38243924
%F 2.616
%R 10.2174/0115665240270161231112120838
%X <B>BACKGROUND: </B>This study employs Density Functional Theory (DFT) to investigate the interactions between Teriflunomide and β-cyclodextrin in the gas phase.<BR><B>METHODS: </B>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.<BR><B>RESULTS: </B>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.<BR><B>CONCLUSIONS: </B>As a result, the possibility of the use of β-cyclodextrin for Teriflunomide delivery to the diseased cells has been established.