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.
Artículo
en Inglés
| MEDLINE
| ID: mdl-20153645
RESUMEN
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.
Asunto(s)
Inhibidores Enzimáticos/química , Oxidorreductasas actuantes sobre Donantes de Grupo CH-CH/antagonistas & inhibidores , Cristalografía por Rayos X , Dihidroorotato Deshidrogenasa , Descubrimiento de Drogas , Inhibidores Enzimáticos/farmacología , Modelos Moleculares , Estructura Molecular
2.
Bioorg Med Chem Lett
; 19(23): 6717-20, 2009 Dec 01.
Artículo
en Inglés
| MEDLINE
| ID: mdl-19836948
RESUMEN
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.