Current location: JICS Archive > Vol. 5 > No. 3 > Articles : 20

Theoretical Study of Hydrolysis Mechanism of Khellin

F. Ati^a, S. El-Aoufi^b, A. Chergui^c, H.Y. Aboul-Enein^d and B. Maouche^a

^aLaboratoire de Physicochimie théorique et Chimie Informatique, Faculté de Chimie, USTHB, Alger, Algérie
^bLaboratoire de Biologie et de Physiologie des Organismes/Nutrition, Métabolisme, Faculté des Sciences Biologiques,
USTHB, El-Alia BP 32, Dar El Beida, 16 111, Alger, Algérie
^cLaboratoire des Hétérocycles, USTHB, Alger, Algérie
^dPharmaceutical and Medicinal Chemistry Department, Pharmaceutical and Drug Industries Research Division,
National Research Centre, Dokki,Cairo 12311, Egypt

This paper describes khellin hydrolysis mechanism using semiemperical PM3 implemented in Gaussian 03 package. The calculations show that in the presence of an acidic media, an enolate molecular ion leads directly to ω-acetokhellinone while in the basic media it leads to khellinone.

Keywords: Khellin hydrolysis, PM3 calculation, Khellinone, ω Aceto khellinone