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This study employs Density Functional Theory (DFT) to investigate the interactions between Teriflunomide and β-cyclodextrin in the gas phase.
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.
The electronic spectra of the Teriflunomide drug and complex β-cyclodextrin/ Teriflunomide were calculated by Time-Dependent Density Functional Theory (TD-DFT) to investigate the adsorption effects of the Teriflunomide drug over β-cyclodextrin on maximum wavelength.
As a result, the possibility of the use of β-cyclodextrin for Teriflunomide delivery to the diseased cells has been established.
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