Structure-activity relationships of novel inhibitors of glyceraldehyde-3-phosphate dehydrogenase

Andrei Leitão; Adriano D Andricopulo; Glaucius Oliva; Mônica T Pupo; Anderson A de Marchi; Paulo C Vieira; Maria Fátima G F da Silva; Vitor F Ferreira; Maria Cecília B V de Souza; Marcus M Sá; Valéria R S Moraes; Carlos A Montanari

doi:10.1016/j.bmcl.2004.02.025

Structure-activity relationships of novel inhibitors of glyceraldehyde-3-phosphate dehydrogenase

Bioorg Med Chem Lett. 2004 May 3;14(9):2199-204. doi: 10.1016/j.bmcl.2004.02.025.

Authors

Andrei Leitão¹, Adriano D Andricopulo, Glaucius Oliva, Mônica T Pupo, Anderson A de Marchi, Paulo C Vieira, Maria Fátima G F da Silva, Vitor F Ferreira, Maria Cecília B V de Souza, Marcus M Sá, Valéria R S Moraes, Carlos A Montanari

Affiliation

¹ Departamento de Química, Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte-MG, Brazil.

PMID: 15081008
DOI: 10.1016/j.bmcl.2004.02.025

Abstract

3D QSAR studies were performed on a library of 120 GAPDH inhibitors, including a series of coumarins, flavonoids, and nucleosides. The VolSurf method was successfully used to calculate surface descriptors for protein-ligand affinity and binding site of the enzyme. PCA/PLS analyses have permitted the evaluation of the structural features crucial for potency, selectivity, and favorable pharmacokinetic properties, and are important for the design of new ligands.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Enzyme Inhibitors / chemistry*
Enzyme Inhibitors / pharmacokinetics
Enzyme Inhibitors / pharmacology*
Glyceraldehyde 3-Phosphate Dehydrogenase (NADP+) / antagonists & inhibitors*
Quantitative Structure-Activity Relationship

Substances

Enzyme Inhibitors
Glyceraldehyde 3-Phosphate Dehydrogenase (NADP+)