Abstract
We describe the docking of selected steroidal and non-steroidal estrone sulphatase inhibitors, including the Phase I clinical trial candidate 667COUMATE (6), into the active site of human carbonic anhydrase II (hCA II). The docking scores are compared with the inhibition of hCA II and show good correlation with biological activity.
Publication types
-
Comparative Study
-
Research Support, Non-U.S. Gov't
MeSH terms
-
Binding Sites
-
Carbonic Anhydrase II / antagonists & inhibitors*
-
Carbonic Anhydrase II / metabolism
-
Carbonic Anhydrase Inhibitors / chemistry*
-
Carbonic Anhydrase Inhibitors / metabolism
-
Carbonic Anhydrase Inhibitors / pharmacology
-
Coumarins / metabolism
-
Coumarins / pharmacology
-
Estrone / analogs & derivatives
-
Estrone / metabolism
-
Estrone / pharmacology
-
Humans
-
Inhibitory Concentration 50
-
Models, Molecular
-
Steroids / chemistry
-
Steroids / pharmacology
-
Structure-Activity Relationship
-
Substrate Specificity
-
Sulfatases / antagonists & inhibitors*
-
Sulfatases / metabolism
-
Sulfonamides / chemistry*
-
Sulfonamides / metabolism
-
Sulfonamides / pharmacology*
-
Sulfonic Acids
Substances
-
Carbonic Anhydrase Inhibitors
-
Coumarins
-
Steroids
-
Sulfonamides
-
Sulfonic Acids
-
Estrone
-
irosustat
-
Sulfatases
-
estrone sulfatase
-
Carbonic Anhydrase II