Structure-activity relationships of novel inhibitors of glyceraldehyde-3-phosphate dehydrogenase.
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.
Leitão
Andrei
A
Departamento de Química, Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte-MG, Brazil.
Andricopulo
Adriano D
AD
Oliva
Glaucius
G
Pupo
Mônica T
MT
de Marchi
Anderson A
AA
Vieira
Paulo C
PC
da Silva
Maria Fátima G F
MF
Ferreira
Vitor F
VF
de Souza
Maria Cecília B V
MC
Sá
Marcus M
MM
Moraes
Valéria R S
VR
Montanari
Carlos A
CA
D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000493:pharmacokinetics / Q000494:pharmacology*; D024601:Glyceraldehyde 3-Phosphate Dehydrogenase (NADP+) / Q000037:antagonists & inhibitors*; D021281:Quantitative Structure-Activity Relationship
D004791:Enzyme Inhibitors; D024601:Glyceraldehyde 3-Phosphate Dehydrogenase (NADP+)