Výpočty vlastností cyklodextrinů pro sensorové a medicínské aplikace
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Abstract
Cílem této práce je teoreticky studovat vznik inklusních komplexů farmaceutických látek-cinchocaine a sulfadimidinum- s dvěma , a -cyklodextriny v rámci modelování senzorového systému navrženého na TUL(Grof, 2020; Grof et al., 2018; M. Kalát, 2017). K tomuto úkolu byly použity kvantově-mechanické výpočty v programu Gaussian za použití metod PM6 a DFT. Výsledky byly porovnány s experimenty publikovanými jinde (Grof, 2018). Z vypočtených dat byl predikován vznik komplexu všech typů cyklodextrinu s cinchocaine. V případě interakce cyklodextrínů s sulfadimidinum nebyl předpovězen vznik komplexu CD s léčivem. Tyto výsledky odpovídají experimentu a umožňují vhled do mechanismu komplexace.
Aim of this diploma thesis is to investigate formation of inclusion complexes of 2 , and -cyclodextrins with cinchocaine and Sulfadimidinum using principles of quantum mechanics and computational chemistry. Formation of these complexes is key mechanism of sensor system developed on TUL (Technical University of Liberec) (Grof, 2020; Grof , 2018; Kalát, 2017). Program Gaussian, PM6 and also DFT metods were used. Results were compared to experimental date published elsewhere (Grof, 2018). It was possible to predict formation of cinchocaine-cyclodextrin complex. No complex formation was predicted for system composed of 2 cyclodextrins and sulfadimidinum. These results are in agreement with experiment. Base on computed data some notion about mechanism of complexation can be made.
Aim of this diploma thesis is to investigate formation of inclusion complexes of 2 , and -cyclodextrins with cinchocaine and Sulfadimidinum using principles of quantum mechanics and computational chemistry. Formation of these complexes is key mechanism of sensor system developed on TUL (Technical University of Liberec) (Grof, 2020; Grof , 2018; Kalát, 2017). Program Gaussian, PM6 and also DFT metods were used. Results were compared to experimental date published elsewhere (Grof, 2018). It was possible to predict formation of cinchocaine-cyclodextrin complex. No complex formation was predicted for system composed of 2 cyclodextrins and sulfadimidinum. These results are in agreement with experiment. Base on computed data some notion about mechanism of complexation can be made.
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cyklodextrin, cinchocaine, sulfadimidinum, PM6, výpočetní chemie, inklusní komplex, cyclodextrin, cinchocaine, sulfadimidinum, PM6, computational chemistry, inclusion complex