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In-Silico Screening of Potent Anticonvulsant Agents   Kamlendra S. Bhadoriya and Nitendra Kumar Sahu

In-Silico Screening of Potent Anticonvulsant Agents

76 страниц. 2012 год.
LAP Lambert Academic Publishing
Epilepsy is a disorder of the central nervous system characterized by paroxysmal, excessive, hyper-synchronous discharges of large numbers of neurons. To identify novel and potent anticonvulsant ligands, initially 2D-QSAR,3D-QSAR and pharmacophore models were generated using a series some prop-2-eneamido and 1-acetyl-pyrazolin derivatives of aminobenzothiazole as anticonvulsants. To discover new hits, developed pharmacophore model was subjected to screen molecules from specs database. Screened hits which were showing good predicting activities according to both 2D and 3DQSAR models were subjected to docking screening. Gly/NMDA and AMPA receptors are effective and validated anti-convulsant targets and used to report the binding affinity of screened hit on Gly/NMDA, AMPA receptors. A representative set of 14 compounds with effective biological activity and good binding affinity on both NMDA and AMPA receptors were screen out which may potential lead for anticonvulsant activity.
 
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