Development of CoMFA, advance CoMFA and CoMSIA models in pyrroloquinazolines as thrombin receptor antagonist.
3D QSAR studies namely CoMFA, advance CoMFA and CoMSIA have been carried out on a series of pyrroloquinazolines for their thrombin receptor antagonistic activity. The predicted activities by highly significant CoMFA (q2=0.66 and CoMSIA (q2=0.67) models were in good accordance with observed activities and the models may be useful for optimization of thrombin receptor antagonistic activity.
Dixit
Anshuman
A
Medicinal and Process Chemistry Division, Central Drug Research Institute, Lucknow 226001, India.
Kashaw
Sushil K
SK
Gaur
Stuti
S
Saxena
Anil K
AK
D002384:Catalysis; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011758:Pyrroles / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D011804:Quinolines / Q000737:chemistry* / Q000494:pharmacology*; D018179:Receptors, Thrombin / Q000037:antagonists & inhibitors* / Q000378:metabolism
D011758:Pyrroles; D011804:Quinolines; D018179:Receptors, Thrombin; C410406:pyrroloquinoline