Tabassum Hossain and Achintya Saha
University of Calcutta, India
Posters & Accepted Abstracts: J Pharma Care Health Sys
The N-methyl-D-aspartate (NMDA) is a glutamate receptor, an important target for controlling synaptic plasticity and memory function, but over activation resulting in an excess of intracellular calcium formation, triggers neuronal injury and is involved in numerous pathologies. The present study has been emphasized to explore both ligand and structurebased QSAR, pharmacophore, docking and simulation studies on a set of structurally diverse inhibitors to optimize prime structural features responsible for selective binding to NMDA, and vis-Ã?Â -vis inhibiting enzyme activity. The pharmacophore model showed the importance of HB acceptor, and hydrophobic features of the molecule for effective binding. Structure-based docking and simulation study adjudged the significance of the features obtained from ligand-based QSAR (ROC score=0.917), HQSAR (Q2=0.812, R2pred=0.772) and pharmacophore models (R2=0.927). Both docking and simulation studies confirmed the stable interaction with the catalytic residue Glu106. Presence of electronegative groups, aromatic rings and methyl chains in 3D space of molecular scaffold depict their importance in NMDA inhibition.
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