3D QSAR and Pharmacophore Modelling of Selected Benzimidazole Derivatives as Factor IXa Inhibitors
Drug Design and Development Group, Department of Pharmaceutical Chemistry, Bharati Vidyapeeth College of Pharmacy, Kolhapur-416 013, India
Drug Design and Development Group, Department of Pharmaceutical Chemistry, Bharati Vidyapeeth College of Pharmacy, Kolhapur-416 013, India, E-mail: [email protected]
Anticoagulants are used for the prevention and treatment of venous and arterial thromboembolism. Factor IXa plays an important role in coagulation cascade and is a validated target for development of potent selective new antithrombotic agents. The present communication was an attempt to identify potent factor IXa inhibitors using development and validation of 3D-QSAR kNN-MFA and pharmacophore modelling. The results showed predictive capability (r2=0.9580, pred. r2=0.8687), k-nearest neighbor molecular field analysis showed high predictive ability (q2=0.9597, pred. r2=0.8440) and pharmacophore modelling of series of benzimidazole analogs showed important distinctive chemical features required for factor IXa inhibitors. The results of this present communication may be useful for the design and development of more potent benzimidazole derivatives as factor IXa inhibitors.