Quantitative structure-activity relationship studies on 5-phenyl-3-ureido-1,5-benzodiazepine as cholecystokinin-A receptor antagonists.
Quantitative structure-activity relationship (QSAR) studies on a series of 5-phenyl-3-ureido-1,5-benzodiazepine-2,4-diones has been carried out using a pool of distance-based topological indices. Step-wise regression analysis indicated that penta-parametric regression expression containing Sz, B, Ip1, Ip2 and Ip3 is the most potent and selective for CCK-A affinity. The predictive potential of the model is discussed on the basis of cross-validation parameters as well as by estimating root mean square (RMSR) of the residuals.
Agrawal
Vijay K
VK
QSAR and Computer Chemical Laboratories, Department of Chemistry, A. P. S. University, -486 003, Rewa, India
Sharma
Ruchi
R
Khadikar
Padmakar V
PV
D000465:Algorithms; D001569:Benzodiazepines / Q000138:chemical synthesis* / Q000494:pharmacology*; D007700:Kinetics; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D043886:Receptor, Cholecystokinin A; D011949:Receptors, Cholecystokinin / Q000037:antagonists & inhibitors*; D012044:Regression Analysis; D015203:Reproducibility of Results; D013329:Structure-Activity Relationship
C471620:5-phenyl-3-ureido-1,5-benzodiazepine; D043886:Receptor, Cholecystokinin A; D011949:Receptors, Cholecystokinin; D001569:Benzodiazepines