3D QSAR AND MOLECULAR DOCKING APPROACH ON A SERIES OF PYRAZOLO [1, 5-C] QUINAZOLINE-2-CARBOXYLATES AS NOVEL EXCITATORY AMINO ACID AMPA RECEPTOR ANTAGONIST.

In this study, three dimensional Quantitative Structure Activity relationship (3D QSAR) models were generated for the series of Pyrazolo [1, 5-c] quinazoline-2-carboxylates as Novel excitatory Amino acid AMPA receptor Antagonist by using Open 3D QSAR software. 3D counter map were also generated and used to disclose the SAR of the designed compounds. All docking studies for the target compounds with the AMPA, a subtype inotropic glutamate receptor (PDB code: 3KG2) were performed by using Molegro Virtual Docker 7.0 (MVD) software and it's shows that compound 9.1 and 9.2 with mol dock score of -99.44 and -100.615 possess sufficient binding ability with active site of 3KG2 by forming one and two hydrogen bond and eight and five steric bond interaction respectively with the compound. A statically significant 3D QSAR model was obtained, which shows high correlation coefficient (R²) value 0.94 and cross validation coefficient (Q2) value 0.58 for AMPA receptor. The obtained results give insight that will provide the further structural modification of novel excitatory amino acid antagonist for better activity and may prove beneficial for lead development and in silico drug design. [ABSTRACT FROM AUTHOR]