3-D QSAR studies of triazolinone based balanced AT1/AT2 receptor antagonists.
Essential structural and physicochemical requirements in terms of common biophoric sites (pharmacophore) and secondary sites for binding and interacting with AT1 and AT2 receptors have been identified using APEX-3-D expert system on 16 N2- aryl triazolinone biphenyl sulphonamides. Among several biophoric 3-D QSAR models two models (Nos. 1 and 2) having R2 > 0.7, chance <0.05 and match >0.5 and two models (Nos. 3 and 4) having R2 > 0.89, chance <0.03 and match >0.5 with three biophoric sites and two secondary sites (except model No. 4 with three secondary sites) describe the variation in AT1 and AT2 antagonistic activities, respectively.
Department of Pharmacy, SGSITS, Indore, India.
T
T
Pandya
S K
SK
Pandey
M
M
Tiwari
S C
SC
Chaturved
A K
AK
Saxena
D000803:Angiotensin I; D000804:Angiotensin II; D057911:Angiotensin Receptor Antagonists; D000818:Animals; D001011:Aorta; D001665:Binding Sites; D001921:Brain; D005103:Expert Systems; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D011817:Rabbits; D014230:Triazoles / Q000494:pharmacology*
D057911:Angiotensin Receptor Antagonists; D014230:Triazoles; D000804:Angiotensin II; D000803:Angiotensin I