ArticleCurrent molecular medicine2025
DFT Study of Interaction between Teriflunomide and β-cyclodextrin.
Article in Current molecular medicine, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
introductionThis study employs Density Functional Theory (DFT) to investigate the interactions between Teriflunomide and β-cyclodextrin in the gas phase.
methodsThe 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.
resultsThe 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.
conclusionAs a result, the possibility of the use of β-cyclodextrin for Teriflunomide delivery to the diseased cells has been established.
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