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

作者信息

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

机构信息

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

出版信息

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

DOI:10.1016/j.bmcl.2004.02.025

PMID:15081008

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.

摘要