Structure–activity relationships of novel inhibitors of glyceraldehyde-3-phosphate dehydrogenase
作者： Andrei Leitão , Adriano D Andricopulo , Glaucius Oliva , Mônica T Pupo , Anderson A de Marchi
DOI: 10.1016/J.BMCL.2004.02.025
关键词: Lactone 、 Glyceraldehyde 3-phosphate dehydrogenase 、 Chemistry 、 Quantitative structure–activity relationship 、 Enzyme 、 Potency 、 Stereochemistry 、 Nucleoside 、 Binding site 、 Biochemistry 、 Enzyme inhibitor 、 Organic chemistry 、 Clinical biochemistry 、 Molecular medicine 、 Molecular biology 、 Drug discovery 、 Pharmaceutical Science
摘要: 3D QSAR studies were performed on a library of 120 GAPDH inhibitors, including series coumarins, flavonoids, and nucleosides. The VolSurf method was successfully used to calculate surface descriptors for protein-ligand affinity binding site the enzyme. PCA/PLS analyses have permitted evaluation structural features crucial potency, selectivity, favorable pharmacokinetic properties, are important design new ligands.
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