Issue August 2004

category image Volume 22
No. 1 (p. 1-118)
August 2004
ISSN 0739-110

Computer-aided Molecular Design of Novel Glucosidase Inhibitors for AIDS Treatment (p. 59-64)

Since the onset of the AIDS epidemic, some 20 million people have died and the estimate is that today close to 40 million are living with type 1 human immunodeficiency virus (HIV)/AIDS. About 14 thousands people are infected worldwide daily with this disease. Still, only a few pharmaceuticals are available for AIDS chemotheraphy. Some pharmaceuticals act against the virus before the entrance of the HIV into the host cells. One of these targets is the glucosidase protein. This class of enzymes has been recently explored because the synthesis of viral glycoproteins depends on the activity of enzymes, such as glucosidase and transferase, for the elaboration of the polysaccharides. In this work we study several glucosidase inhibitors. The DFT method is used to compute atomic charges and the ligand/receptor interaction was simulated with docking software. Analysis of the interactions of the proposed pharmaceutical, a pseudodisaccharide, with the Thermotoga maritima 4-alpha-glucanotransferase in complex with modified acarbose, the scores from docking as well as the graphical superposition of all the ligands, suggest that our molecular designed pseudo-disaccharide may be a potent glucosidase inhibitor.

C. H. T. P. Silva1
C. A. Taft2*

1Departamento de Ciencias Farmaceuticas Faculdade de Ciencias Farmaceuticas de Ribeirao Preto Universidade de Sao Paulo
Av. do Cafe, s/n
Monte Alegre
14040-903, Ribeirao Preto, Brasil
2Centro Brasileiro de Pesquisas Fisicas
Rua Dr. Xavier Sigaud
150, Urca
22290-180, Rio de Janeiro, Brasil
*taft@cbpf.br
catff@terra.com.br

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