DESIGNING OF GLUTAMATE RECEPTOR INHIBITORS OF QUINAZOLINONE DERIVATIVES BY A COMPARATIVE QSAR ANALYSIS AND MOLECULAR MODELING STUDIES
Journal Title: International Journal of Medicine and Pharmaceutical Sciences (IJMPS) - Year 2017, Vol 7, Issue 1
Abstract
An attempt was made to develop a two dimensional quantitative structure–activity relationship (2D-QSAR) and molecular docking studies on a series of quinazolinone derivatives acting as glutamate receptor inhibitors for correlating the chemical composition of quinazolinone analogs and estimation of their anticonvulsant activity using Multiple Linear Regression (MLR) Analysis. New Chemical Entities (NCEs) were designed using results of pharmacophore profiling from known anticonvulsants. Binding affinities of designed NCEs were studied on Glutamate receptor using docking studies and their ADMET properties were also predicted. Finally, most promising compounds were selected from molecular modeling studies. 12 compounds showed significant glutamate receptor inhibiting activity compared to standard ligand bound with glutamate receptor (PDB: 1GR2). These four basic strategies (Pharmacophore mapping, QSAR, docking and ADMET screening) were implemented to evaluate the performance of derivatives. Although predicted Ki through QSAR model showed mild activity against glutamate receptor, but conclusively, compounds 22, 15 and 8 were observed to be most feasible to act against glutamate receptor for anticonvulsant activity.
Authors and Affiliations
MEENA K YADAV, LAXMI TRIPATHI, DIPTENDU GOSWAMI
Keywords
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