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Publication Type : Journal Article
Publisher : Central Nervous System Agents in Medicinal Chemistry
Source : Central Nervous System Agents in Medicinal Chemistry, Volume 14 (2014)
Campus : Kochi
School : School of Pharmacy
Department : Pharmaceutical Chemistry & Analysis
Year : 2014
Abstract : Convulsion generally occurs the diminishing concentration of GABA below a threshold level in the brain. This degradation pathway of GABA catalysed by the γ-aminobutyric acid amino transferase. The objective of the current study is to propose a binding interaction of 3a, 4-Dihydro-3-H-indeno [1, 2-C] pyrazole-2-Carboxamide/Carbothioamide anticonvulsant analogues towards a three-dimensional structural model of the γ-aminobutyric acid amino transferase. On the flexible type of molecular docking, we proposed that these molecules could successfully bind into the active pocket of the enzyme with good predicted affinities in comparison to standard vigabatrin. In this series 4b, 4c, 4i, 4f and 4a showed significant binding free energy of -9.64, -9.31, -9.01, -8.99 and -8.29 with predicted inhibitory constant values of 0.086, 0.149, 0.237, 0.257 and 0.831 µM respectively.
Cite this Research Publication : Bijo Mathew and Ahsan, M., “Molecular Recognisation of 3a, 4-Dihydro-3-H-Indeno [1, 2-C] Pyrazole-2- Carboxamide/Carbothioamide Anticonvulsant Analogues Towards GABA-Aminotransferase- An in Silico Approach”, Central Nervous System Agents in Medicinal Chemistry, vol. 14, 2014.