TY - JOUR
T1 - Molecular docking of the highly hypolipidemic agent α-asarone with the catalytic portion of HMG-CoA reductase
AU - Medina-Franco, José Luis
AU - López-Vallejo, Fabián
AU - Rodríguez-Morales, Sergio
AU - Castillo, Rafael
AU - Chamorro, Germán
AU - Tamariz, Joaquín
PY - 2005/2/15
Y1 - 2005/2/15
N2 - Docking experiments using a number of published crystal structures of HMG-CoA reductase with the potent hypocholesterolemic agent α-asarone are described. The results indicate that α-asarone binds in the enzyme's active site. The methoxy groups play a key role in the binding and probably also in its biological activity, as shown by extensive SAR studies reported for analogues of α-asarone. The docking results will be valuable for the structure-based design of novel hypolipidemic agents.
AB - Docking experiments using a number of published crystal structures of HMG-CoA reductase with the potent hypocholesterolemic agent α-asarone are described. The results indicate that α-asarone binds in the enzyme's active site. The methoxy groups play a key role in the binding and probably also in its biological activity, as shown by extensive SAR studies reported for analogues of α-asarone. The docking results will be valuable for the structure-based design of novel hypolipidemic agents.
KW - Docking
KW - HMG reductase
KW - Hypolipidemia
KW - α-Asarone
UR - http://www.scopus.com/inward/record.url?scp=16244390856&partnerID=8YFLogxK
U2 - 10.1016/j.bmcl.2004.12.046
DO - 10.1016/j.bmcl.2004.12.046
M3 - Artículo
SN - 0960-894X
VL - 15
SP - 989
EP - 994
JO - Bioorganic and Medicinal Chemistry Letters
JF - Bioorganic and Medicinal Chemistry Letters
IS - 4
ER -