| Literature DB >> 15081008 |
Andrei Leitão1, Adriano D Andricopulo, Glaucius Oliva, Mônica T Pupo, Anderson A de Marchi, Paulo C Vieira, Maria Fátima G F da Silva, Vitor F Ferreira, Maria Cecília B V de Souza, Marcus M Sá, Valéria R S Moraes, Carlos A Montanari.
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.Entities:
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Year: 2004 PMID： 15081008 DOI： 10.1016/j.bmcl.2004.02.025
Source DB: PubMed Journal: Bioorg Med Chem Lett ISSN： 0960-894X Impact factor: 2.823