Estudo teorico das relações entre estrutura e atividade biologica : hormonios, esteroides e hidrocarbonetos policiclicos aromaticos

AUTOR(ES)
DATA DE PUBLICAÇÃO

1981

RESUMO

Using the PCILO rnethod, we studied which conformational factors were involved in the biological action of progesterone, corticosterone, cortisol and contraceptives - norethindrone, d-norgestrel, normethandrone and 17b-hidroxy-17-methylestra-4,15-dien-3-one. It was shown that the steroids in isolated state have generally similar conformations to observed ones in crystal state, indicating resistance to change of the conformation. This may be an indication that the steroids hormones react with receptors practically in the same crystalographic conformation. The biological activity of the studied contraceptives seems to be closely related to the preferred conformation of the side chain of the five-membered ring. Carcinogenic activity of the benzopyrene and pyrene was also studied using the v-technique method. It was predicted that the positions 6 and 1 in these molecules, respectively, are more susceptible to an electrophilic atack. Some properties of AH2 systems belonging to the first and second row of the periodical table, were investigated. Molecular geometry, electronic structure, dipole moment binding energy and others were calculated with the CNDO/2 method and analised by the Mulliken s overlap populations.

ASSUNTO(S)

hidrocarbonetos policiclicos aromaticos hormonios esteroidianos

ACESSO AO ARTIGO

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