Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands.
Comparative molecular field analysis (CoMFA) has been used as a three-dimensional quantitative structure-activity relationship (QSAR) method to correlate the affinities of several antagonists towards CCK-A receptors with their steric and electrostatic fields. In this publication, we describe, for the first time, a field-fit operation as an alignment technique. These results could serve as a guide for the design of new non-peptide antagonists.
Rault
S
S
Laboratoire de Chimie Thérapeutique, U.F.R. des Sciences Pharmaceutiques, Caen, France.
Bureau
R
R
Pilo
J C
JC
Robba
M
M
D000595:Amino Acid Sequence; D000818:Animals; D001569:Benzodiazepines / Q000737:chemistry / Q000494:pharmacology; D015195:Drug Design; D004563:Electrochemistry; D005971:Glutamates / Q000737:chemistry / Q000494:pharmacology; D066298:In Vitro Techniques; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D008969:Molecular Sequence Data; D015394:Molecular Structure; D051381:Rats; D011949:Receptors, Cholecystokinin / Q000037:antagonists & inhibitors*; D013758:Tetragastrin / Q000737:chemistry / Q000494:pharmacology; D013816:Thermodynamics
D005971:Glutamates; D008024:Ligands; D011949:Receptors, Cholecystokinin; D013758:Tetragastrin; D001569:Benzodiazepines