A theoretical study of angiotensin-converting enzyme inhibitors.
INDO molecular orbital calculations are reported for 35 selected angiotensin-converting enzyme inhibitors. QSARs are developed between pI50 data and molecular electronic indices. The QSARs obtained reflect the importance of both charge-charge interactions between inhibitor and receptor and of specific interactions between groups on the inhibitor with points around the molecule which are postulated to correspond to binding sites at the receptor.
Saunders
M R
MR
Department of Chemistry, University of Surrey, Guildford, U.K.
Tute
M S
MS
Webb
G A
GA
D000806:Angiotensin-Converting Enzyme Inhibitors; D001665:Binding Sites; D002216:Captopril; D003196:Computer Graphics; D003198:Computer Simulation; D006860:Hydrogen Bonding; D015394:Molecular Structure; D007703:Peptidyl-Dipeptidase A; D011487:Protein Conformation; D013329:Structure-Activity Relationship; D013816:Thermodynamics
D000806:Angiotensin-Converting Enzyme Inhibitors; D002216:Captopril; D007703:Peptidyl-Dipeptidase A