Comprehensive Pakistan Studies By Ikram Rabbani Pdf Download
Category:Pakistani literature
Category:Pakistani booksLigand-based virtual screening with the GPCR-Ligand Pharmacophore Server for identifying novel and active cyclic imidazoline IIa agonists.
A computational approach using 3D-QSAR (three-dimensional quantitative structure-activity relationship) modeling was developed to screen the ligand database for active cyclic imidazoline IIa (IMiDa) agonists. A series of 40 compounds derived from the existing cyclic imidazoline IIa agonists (CImiDa) were analyzed by GPCR-Ligand Pharmacophore Server. A pharmacophore model (PPhar) was generated using the most active compound (G-10) as a template. This PPhar was used to dock the training set (20 compounds) in GPCR-Ligand Pharmacophore Server and the compounds in the database were screened for their ability to fit this PPhar. The results indicate that this PPhar is well suited for distinguishing between high- and low-active compounds among the training set, and for discriminating among the compounds in the database based on the three-dimensional shape. A total of 78 hits were identified in this database search. Two of the 78 hits were in CImiDa and were not active in the mouse tail flick test at the tested doses. However, 38 of the identified hits were not present in the training set, and therefore would have been missed using traditional QSAR methods. The GPCR-Ligand Pharmacophore Server has the ability to identify novel agonists among a database containing only active compounds. The pharmacophore model generated in this study could be used to design more potent, more selective, and drug-like IMiDa agonists.Q:
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