Estudo estrutura-atividade de alguns inibidores da enzima integrase do virus HIV-1
AUTOR(ES)
Marcio Cyrillo
DATA DE PUBLICAÇÃO
1998
RESUMO
Recently a new and simple methodology has been proposed to correlate electronic indices to the biological activity of a class of carcinogenic Polycyclic Aromatic Hydrocarbons (PAHs). This methodology is based on the energy separation values between frontier orbitals and in their relative contribution to the local density of electronic states over specific molecular regions. In this work we adapted this methodology to the study of same new HIV-1 (Human Immunodeficiency Virus Type 1) Integrase inhibitors. Integrase is a HIV enzyme essential for effective viral replication. Our calculations were carried out using the semi-empirical Parametric Method 3 (PM3) available in MOPAC package as well as two other independent programs developed as part of this work. Our results show that similarly to the PAHs it is possible to derive very simple rules correlating inhibitory integrase activity to electronic indices
ASSUNTO(S)
hiv (virus) quimica quantica aids (doença)
ACESSO AO ARTIGO
http://libdigi.unicamp.br/document/?code=vtls000132290Documentos Relacionados
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