Abstract
Convulsion generally occurs as a result of the diminishing concentration of GABA below a threshold level in the brain. This degradation pathway of GABA is catalyzed by the γ-aminobutyric acid amino transferase. The objective of the current study is to propose the binding interaction of 3a, 4-Dihydro-3-H-indeno [1, 2-C] pyrazole-2-Carboxamide/ Carbothioamides anticonvulsant analogs with a three-dimensional structural model of the γ -aminobutyric acid amino transferase. For a flexible type of molecular docking, we proposed that these molecules could successfully bind to 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.
Keywords: AutoDock4.2, docking, GABA, GABA-AT.
Central Nervous System Agents in Medicinal Chemistry
Title: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
Volume: 14 Issue: 1
Author(s): Bijo Mathew and Mohamed J. Ahsan
Affiliation:
Keywords: AutoDock4.2, docking, GABA, GABA-AT.
Abstract: Convulsion generally occurs as a result of the diminishing concentration of GABA below a threshold level in the brain. This degradation pathway of GABA is catalyzed by the γ-aminobutyric acid amino transferase. The objective of the current study is to propose the binding interaction of 3a, 4-Dihydro-3-H-indeno [1, 2-C] pyrazole-2-Carboxamide/ Carbothioamides anticonvulsant analogs with a three-dimensional structural model of the γ -aminobutyric acid amino transferase. For a flexible type of molecular docking, we proposed that these molecules could successfully bind to 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.
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Mathew Bijo and Ahsan J. Mohamed, 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 2014; 14 (1) . https://dx.doi.org/10.2174/1871524914666141003125308
DOI https://dx.doi.org/10.2174/1871524914666141003125308 |
Print ISSN 1871-5249 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6166 |
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