Your browser doesn't support javascript.
loading
Mostrar: 20 | 50 | 100
Resultados 1 - 2 de 2
Filtrar
Mais filtros










Base de dados
Intervalo de ano de publicação
1.
Methods Mol Biol ; 443: 365-82, 2008.
Artigo em Inglês | MEDLINE | ID: mdl-18446297

RESUMO

Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Successful docking methods search high-dimensional spaces effectively and use a scoring function that correctly ranks candidate dockings. Docking can be used to perform virtual screening on large libraries of compounds, rank the results, and propose structural hypotheses of how the ligands inhibit the target, which is invaluable in lead optimization. The setting up of the input structures for the docking is just as important as the docking itself, and analyzing the results of stochastic search methods can sometimes be unclear. This chapter discusses the background and theory of molecular docking software, and covers the usage of some of the most-cited docking software.


Assuntos
Desenho de Fármacos , Software , Sítios de Ligação , Ligantes , Modelos Moleculares , Proteínas/química
2.
J Med Chem ; 49(9): 2750-7, 2006 May 04.
Artigo em Inglês | MEDLINE | ID: mdl-16640336

RESUMO

Introduction of various modified prolines at P(2) and optimization of the P(1) side chain led to the discovery of SCH6 (24, Table 2), a potent ketoamide inhibitor of the HCV NS3 serine protease. In addition to excellent enzyme potency (K(i)*= 3.8 nM), 24 was also found to be a potent inhibitor of HCV subgenomic RNA replication with IC(50) and IC(90) of 40 and 100 nM, respectively. Recently, antiviral activity of 24 was demonstrated with inhibition of the full-length genotype 2a HCV genome. In addition, 24 was found to restore the responsiveness of the interferon regulatory factor 3 (IRF-3) in cells containing HCV RNA replicons.


Assuntos
Amidas/química , Amidas/farmacologia , Genoma Viral/genética , Hepacivirus/efeitos dos fármacos , Oligopeptídeos/química , Oligopeptídeos/farmacologia , Serina Endopeptidases/metabolismo , Animais , Haplorrinos , Hepacivirus/enzimologia , Hepacivirus/genética , Modelos Moleculares , Estrutura Molecular , RNA Viral/genética , Ratos , Serina Endopeptidases/química , Inibidores de Serina Proteinase/química , Inibidores de Serina Proteinase/farmacologia , Proteínas não Estruturais Virais/química , Proteínas não Estruturais Virais/metabolismo
SELEÇÃO DE REFERÊNCIAS
DETALHE DA PESQUISA
...