3D-QSAR study of 8-azabicyclo[3.2.1] octane analogs antagonists of cholinergic receptor.
3D-QSAR models of Comparative of Molecular Field Analysis (CoMFA) and Comparative of Molecular Similarities Indices Analysis (CoMSIA) of 20 8-azabicyclo[3.2.1] octane (potent muscarinic receptor blocker) was performed. These benztropine analogs were optimized using ligand based alignment method. The conventional ligand-based 3D-QSAR studies were performed based on the low energy conformations employing database alignment rule. The ligand-based model gave q(2) value 0.819 and 0.810 and r(2) value 0.991 and 0.988 for CoMFA and CoMSIA, respectively, and the predictive ability of the model was validated. Results indicate that the CoMFA and CoMSIA models could be reliable model which may be used in the design of novel muscarinic antagonists as leads.
Verma
S M
SM
Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi, India. smverma257530@yahoomail.com
Razdan
B K
BK
Sasmal
D
D
D018680:Cholinergic Antagonists / Q000138:chemical synthesis / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D011950:Receptors, Cholinergic / Q000737:chemistry* / Q000378:metabolism; D014326:Tropanes / Q000138:chemical synthesis / Q000737:chemistry*
D018680:Cholinergic Antagonists; D011950:Receptors, Cholinergic; D014326:Tropanes