Comparative molecular field analysis of some clodronic acid esters.
Comparative molecular field analysis (CoMFA) has been used as a three-dimensional quantitative structure-activity relationship (QSAR) method to correlate three different types of biological activity data with physicochemical properties of some clodronate ester analogues, which act as bone-resorption regulators in cell cultures and rats. The QSAR studies show the importance of the steric properties of these new bisphosphonate derivatives for the inhibition of bone resorption in bone cell cultures and for their bioavailability in rats. This information will be used in predicting the structure of new more potent bisphosphonic compounds.
Björkroth
J P
JP
University of Joensuu, Department of Chemistry, Finland.
Pakkanen
T A
TA
Lindroos
J
J
Pohjala
E
E
Hanhijärvi
H
H
Laurén
L
L
Hannuniemi
R
R
Juhakoski
A
A
Kippo
K
K
Kleimola
T
T
D000818:Animals; D001682:Biological Availability; D001862:Bone Resorption; D001842:Bone and Bones / Q000187:drug effects / Q000378:metabolism; D002118:Calcium / Q000097:blood; D002132:Calcium Radioisotopes; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004002:Clodronic Acid / Q000737:chemistry* / Q000493:pharmacokinetics / Q000494:pharmacology; D004952:Esters; D008297:Male; D051379:Mice; D015394:Molecular Structure; D016105:Parathyroidectomy; D051381:Rats; D011919:Rats, Inbred Strains; D013329:Structure-Activity Relationship; D013965:Thyroidectomy
D002132:Calcium Radioisotopes; D004952:Esters; D004002:Clodronic Acid; D002118:Calcium