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DFT Study of Interaction between Teriflunomide and β-cyclodextrin


Masoumeh Shahi* and Donya Falahati   Pages 1 - 15 ( 15 )


Introduction: This study employs Density Functional Theory (DFT) to investigate the interactions between Teriflunomide and β-cyclodextrin in the gas phase. <P> 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. <P> 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. <P> Conclusion: As a result, the possibility of the use of β-cyclodextrin for Teriflunomide delivery to the diseased cells has been established.


Teriflunomide,?-cyclodextrin,DFT,NBO,Disease,Drug delivery


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