COMPARAÇÃO ENTRE FUNCIONAIS DE DENSIDADE NO ESTUDO DE PROPRIEDADES ELETRÔNICAS DE DERIVADOS DA ARTEMISININA

COMPARAÇÃO ENTRE FUNCIONAIS DE DENSIDADE NO ESTUDO DE PROPRIEDADES ELETRÔNICAS DE DERIVADOS DA ARTEMISININA

The present paper demonstrates the application of functional GGA hybrids, with long-range corrections, for the calculation of the electronic properties of artemisinin and two of its derivatives - artemether e artesunate. Due to the relatively large amount of data obtained, the statistical method of...

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Bibliographic Details
Published in:Química Nova Vol. 39; no. 3; pp. 298 - 304
Main Authors: Victor H. S. C. Batista, Ana C. Granato, Wagner F. D. Angelotti
Format: Journal Article
Language:English
Portuguese
Published: Sociedade Brasileira de Química 01-04-2016
Subjects:
artemisinin
cancer
DFT
electronic structure
Online Access:Get full text
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Summary:The present paper demonstrates the application of functional GGA hybrids, with long-range corrections, for the calculation of the electronic properties of artemisinin and two of its derivatives - artemether e artesunate. Due to the relatively large amount of data obtained, the statistical method of Principal Component Analysis was employed. The functionals of the WB97 family are observed to be the most appropriate for the determining of reactivity indexes, which are the principal descriptors that, probably, are associated with the antimalarial and anticancer properties of this group of molecules. In addition, it was also observed that all the functionals obtained satisfactorily describe the geometric properties of the studied.
ISSN:1678-7064
DOI:10.5935/0100-4042.20160040