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Isothermal titration calorimetry and molecular modeling study of the complex formation of daclatasvir by γ-cyclodextrin and trimethyl-β-cyclodextrin
ArticleAbstract: The complex formation between daclatasvir and γ-CD or heptakis(2,3,6-tri-O-methyl)-β-CD (TM-β-CD) waPalabras claves:Complex stoichiometry, Cyclodextrin complexes, Daclatasvir, isothermal titration calorimetry, Molecular dynamics simulationAutores:Antonio Salgado, Chankvetadze B., Dallocchio R., Dessì A., Krait S., Landy D., Nakhle L., Peluso P., Scriba G.K.E.Fuentes:scopusComplexation of daclatasvir by single isomer methylated β-cyclodextrins studied by capillary electrophoresis, NMR spectroscopy and mass spectrometry
ArticleAbstract: In capillary electrophoresis an enantioseparation of daclatasvir (DCV) was observed in case of heptaPalabras claves:capillary electrophoresis, Complex stoichiometry, Complex structure, Cyclodextrin-analyte complexation, Mass spectrometry, nuclear magnetic resonance spectroscopyAutores:Antonio Salgado, Benkovics G., Chankvetadze B., Krait S., Malanga M., Naumann L., Neusüß C., Peluso P., Scriba G.K.E., Sohajda T.Fuentes:scopusUnderstanding the mechanisms of enantiomer binding and recognition with cyclodextrins by integrating capillary electrophoresis, nuclear magnetic resonance and quantum mechanics
ArticleAbstract: Multiple factors may impact enantiorecognition ability of CDs, and the validation of computational tPalabras claves:capillary electrophoresis, cyclodextrins, Enantioseparation, molecular modeling, TetramisoleAutores:Ani Rurua, Antonio Salgado, Chankvetadze B., Dallocchio R., Malanga M., Mariam Shanidze, Nutsa Tsetskhladze, Peluso P., Scriba G.K.E., Szabolcs BeniFuentes:scopusMolecular modeling study to unravel complexation of daclatasvir and its enantiomer by β-cyclodextrins. Computational analysis using quantum mechanics and molecular dynamics
ArticleAbstract: A computational study was performed to unravel mechanisms underlying capillary electrophoresis enantPalabras claves:capillary electrophoresis, Cyclodextrin, Enantioseparation, molecular modeling, Selector-selectand complexationAutores:Antonio Salgado, Chankvetadze B., Dallocchio R., Dessì A., Peluso P., Scriba G.K.E.Fuentes:scopus