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.
Export Options
About this article
Cite this article as:
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 |
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
The Treatment of Painful Diabetic Neuropathy
Current Diabetes Reviews Functional Chemical Groups that May Likely Become a Source for the Synthesis of Novel Central Nervous System (CNS) Acting Drugs
Central Nervous System Agents in Medicinal Chemistry How Accurate is Subjective Reporting of Childhood Sleep Patterns? A Review of the Literature and Implications for Practice
Current Pediatric Reviews Autoimmune Diabetes Mellitus: The Importance of Autoantibodies for Disease Prediction and Diagnostic Support
Current Immunology Reviews (Discontinued) Characterization of the Early CNS Stress Biomarkers and Profiles Associated with Neuropsychiatric Diseases
Current Genomics Therapeutic Potential of Voltage Gated Calcium Channels
Mini-Reviews in Medicinal Chemistry Role of the Transglutaminase Enzymes in the Nervous System and their Possible Involvement in Neurodegenerative Diseases
Current Medicinal Chemistry Medicinal Applications of Cannabinoids Extracted from Cannabis sativa (L.): A New Route in the Fight Against COVID-19?
Current Pharmaceutical Design Beyond Acetylcholinesterase Inhibitors for Treating Alzheimer's Disease: α7-nAChR Agonists in Human Clinical Trials
Current Pharmaceutical Design Pharmacological Approaches to Targeting Muscarinic Acetylcholine Receptors
Recent Patents on CNS Drug Discovery (Discontinued) In-vitro Functionality of Clozapine Biphasic Release Minitablet Using Advanced Statistical Tools
Drug Delivery Letters Metabolic Targeting of Cancers: From Molecular Mechanisms to Therapeutic Strategies
Current Medicinal Chemistry Transdermal Nutraceuticals Delivery System for CNS Disease
CNS & Neurological Disorders - Drug Targets Flavonoids and other Non-alkaloidal Constituents of Genus Erythrina: Phytochemical Review
Combinatorial Chemistry & High Throughput Screening Current and Future Prospective of a Versatile Moiety: Imidazole
Current Drug Targets Melatonin in the Biliary Tract and Liver: Health Implications
Current Pharmaceutical Design Selenium and Selenoproteins: An Overview on Different Biological Systems
Current Protein & Peptide Science Memantine and Kynurenic Acid: Current Neuropharmacological Aspects
Current Neuropharmacology Lipid Nanocarriers for Neurotherapeutics: Introduction, Challenges, Blood-brain Barrier, and Promises of Delivery Approaches
CNS & Neurological Disorders - Drug Targets Brain Aging and Disorders of the Central Nervous System: Kynurenines and Drug Metabolism
Current Drug Metabolism