1.
Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures.
Bioorg Med Chem Lett
; 20(6): 1981-4, 2010 Mar 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-20153645
RESUMO
Amino-benzoic acid derivatives 1-4 were found to be inhibitors for DHODH by virtual screening, biochemical, and X-ray crystallographic studies. X-ray structures showed that 1 and 2 bind to DHODH as predicted by virtual screening, but 3 and 4 were found to be structurally different from the corresponding compounds initially identified by virtual screening.
Assuntos
Inibidores Enzimáticos/química , Oxirredutases atuantes sobre Doadores de Grupo CH-CH/antagonistas & inibidores , Cristalografia por Raios X , Di-Hidro-Orotato Desidrogenase , Descoberta de Drogas , Inibidores Enzimáticos/farmacologia , Modelos Moleculares , Estrutura Molecular
2.
Bioorg Med Chem Lett
; 19(23): 6717-20, 2009 Dec 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-19836948
RESUMO
Biochemical and X-ray crystallographic studies confirmed that hydroxyquinoline derivatives identified by virtual screening were actually covalent inhibitors of the MIF tautomerase. Adducts were formed by N-alkylation of the Pro-1 at the catalytic site with a loss of an amino group of the inhibitor.