Estudo teorico das relações estrutura-atividade biologica de uma serie de derivados de chalcona (1,3-difenil-2propen-1-ona) como agentes anti-plasmodium falciparum (agentes antimalaricos)

AUTOR(ES)
DATA DE PUBLICAÇÃO

2004

RESUMO

The object of the present work is to conduct quantitative structure activity relationships (QSAR) studies on a series of Chalcone derivatives (1,3-diphenyl-2- propen-1-one). The compounds have inhibitory in vitro activity against chloroquine- resistant Plasmodium falciparum, which causes malaria. The first step of the investigation consisted of determination of molecular geornetry calculating the lowest energy employing Molecular Mechanics MM2 and PM3. Environment of aqueous solution was assumed by adopting the value of dielectric constant (e) of water. Then a large number of molecular properties such as lipophilic, electronic, steric, thermodynamic, and bioavailability were calculated. We first selected about fourteen important molecular properties. They were used the Multiple Linear Regression analysis to establish QSAR model of Hansch type. Four independent descriptors were finally selected: Log P, Hydrogen Bond Donor Capacity, a steric parameter B4 of Verlop and Molecular length. There is an indication algo that lhe atomic charge of carbonyl oxygen seems to be related with biological activity of the compounds.

ASSUNTO(S)

malaria carga atomica

ACESSO AO ARTIGO

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