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