Author/Authors :
Andrei Leit?o، نويسنده , , Adriano D Andricopulo، نويسنده , , Richard C Garratt and Glaucius Oliva، نويسنده , , Mônica T Pupo، نويسنده , , Anderson A de Marchi، نويسنده , , Paulo C Vieira، نويسنده , , Maria F?tima G.F da Silva، نويسنده , , Vitor F Ferreira، نويسنده , , Maria Cec??lia B.V de Souza، نويسنده , , Marcus M S?، نويسنده , , Valéria R.S. Moraes، نويسنده , , Carlos A Montanari، نويسنده ,
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.
Keywords :
Chagas disease , Enzyme inibitors , 3D QSAR.* Corresponding author. Tel.: +55-3134995728 , fax: +55-3134995700 , e-mail: montana@dedalus.lcc.ufmg.br
