Quantitative Structrure activity relationships for a series of HIV-1 protease inhibitors. / Estudos das relações quantitativas entre a estrutura e atividade de uma série de inibidores da protease do vírus HIV-1

AUTOR(ES)

Leonardo Luiz Gomes Ferreira

DATA DE PUBLICAÇÃO

2007

RESUMO

The Human Immunodeficiency Virus Type 1 Protease (HIV-1 PR, EC 3.4.23.16) is a macromolecular target of great importance for the therapy of the Acquired Immunodeficiency Syndrome (AIDS). Major pharmaceutical companies around the world concentrate several efforts on studies concerning this enzyme, which since saquinavir (Invirase®) reached the market in 1995, has maintained its status as a fundamental target for anti-HIV drug discovery. HIV-1 protease has a rich history of enormous success in the drug discovery and development process. The strong multidisciplinary character of modern Medicinal Chemistry supplies an arsenal of useful rational strategies for the design of new drugs. One such technology is quantitative structure-activity relationships (QSAR), which has been successfully applied in a number of settings. QSAR studies aim to identify and quantify the relations between structure and activity of series of bioactive molecules organized within standard data sets. In the present masters dissertation, 2D and 3D QSAR studies were performed employing the hologram QSAR (HQSAR) and comparative molecular field analysis (CoMFA) techniques, respectively, in order to generate predictive models for a large set of HIV-1 PR inhibitors. The final models along with the information obtained from the 2D contribution and 3D contour maps should be useful in the design of new inhibitors with increased potency and selective within the chemical diversity of the data set.

ASSUNTO(S)

hiv protease inhibitors protease inibidores hiv

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