1.
Bioorg Med Chem Lett
; 20(1): 338-40, 2010 Jan 01.
Artículo
en Inglés
| MEDLINE
| ID: mdl-19914067
RESUMEN
The reaction pathways of deprotonation versus nucleophilic substitution involving mPGES-2 enzyme catalysis were investigated by ab initio molecular orbital theory calculations for the reaction of methylthiolate with the endoperoxide core of PGH(2) and by the combined quantum mechanical molecular mechanical methods. The calculations showed that deprotonation mechanism is energetically more favorable than the nucleophilic substitution pathway.
Asunto(s)
Oxidorreductasas Intramoleculares/metabolismo , Endoperóxidos de Prostaglandina/química , Sitios de Unión , Catálisis , Simulación por Computador , Modelos Moleculares , Prostaglandina-E Sintasas
2.
Bioorg Med Chem
; 10(4): 929-34, 2002 Apr.
Artículo
en Inglés
| MEDLINE
| ID: mdl-11836100
RESUMEN
20-fluoro-17(20)-pregnenolone derivatives were designed as enol mimics of pregnenolone. All of the targeted, novel fluoroolefins were potent inhibitors of C17(20) lyase.