Artículos de revistas
Structural basis for selective inhibition of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase: Molecular docking and 3D QSAR studies
Fecha
2008Registro en:
JOURNAL OF CHEMICAL INFORMATION AND MODELING, v.48, n.4, p.918-929, 2008
1549-9596
10.1021/ci700453j
Autor
GUIDO, Rafael V. C.
OLIVA, Glaucius
MONTANARI, Carlos A.
ANDRICOPULO, Adriano Defini
Institución
Resumen
The glycolytic enzyme glyceraldehyde-3 -phosphate dehydrogenase (GAPDH) is as an attractive target for the development of novel antitrypanosomatid agents. In the present work, comparative molecular field analysis and comparative molecular similarity index analysis were conducted on a large series of selective inhibitors of trypanosomatid GAPDH. Four statistically significant models were obtained (r(2) > 0.90 and q(2) > 0.70), indicating their predictive ability for untested compounds. The models were then used to predict the potency of an external test set, and the predicted values were in good agreement with the experimental results. Molecular modeling studies provided further insight into the structural basis for selective inhibition of trypanosomatid GAPDH.