Abstract
Background: A series of new class of twenty four 1, 4-benzodizepines were designed and by using molecular docking study with GABAA receptor, high scoring fourteen molecules were synthesized from this library. Binding affinity of ligands towards GABAA was evaluated on the basis of dock score and bonding interactions like hydrogen bonds, hydrophobic bonds and pi-stacking.
Methods: All compounds were found to possess a good dock score, but varied in the formation of bonding interactions. Methoxy group substituted ligands showed particularly very important role in these interactions. All the synthesized molecules were characterized by IR, 1H-NMR and Mass spectrometric data and investigated for their antianxiety and antiepileptic actions. Conclusion: Compound 3-(3-ethoxy-4-hydroxybenzylidene)-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin- 2-one was found to possess very effective in both the activities. All results, docking as well as pharmacological evaluations were compared to diazepam.Keywords: 1, 4-benzodizepines, GABAA, molecular docking, antianxiety, antiepileptic, diazepam.
Letters in Drug Design & Discovery
Title:Molecular Docking, Synthesis and CNS Activity of Some Novel 1, 4-Benzodiazepine Derivatives
Volume: 14 Issue: 6
Author(s): Sunil S. Menghani*, Rupesh Chikhale, Amit Pant, Bijo Mathew and Pramod Khedekar
Affiliation:
- Department of Pharmaceutical Sciences, CADD Lab, Mahatma Jyotiba Fuley Shaikshanik Parisar, Rashtrasant Tukadoji Maharaj Nagpur University, Amravati Road, Nagpur, 440 033 MS,India
Keywords: 1, 4-benzodizepines, GABAA, molecular docking, antianxiety, antiepileptic, diazepam.
Abstract: Background: A series of new class of twenty four 1, 4-benzodizepines were designed and by using molecular docking study with GABAA receptor, high scoring fourteen molecules were synthesized from this library. Binding affinity of ligands towards GABAA was evaluated on the basis of dock score and bonding interactions like hydrogen bonds, hydrophobic bonds and pi-stacking.
Methods: All compounds were found to possess a good dock score, but varied in the formation of bonding interactions. Methoxy group substituted ligands showed particularly very important role in these interactions. All the synthesized molecules were characterized by IR, 1H-NMR and Mass spectrometric data and investigated for their antianxiety and antiepileptic actions. Conclusion: Compound 3-(3-ethoxy-4-hydroxybenzylidene)-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin- 2-one was found to possess very effective in both the activities. All results, docking as well as pharmacological evaluations were compared to diazepam.Export Options
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Cite this article as:
Menghani S. Sunil*, Chikhale Rupesh, Pant Amit, Mathew Bijo and Khedekar Pramod, Molecular Docking, Synthesis and CNS Activity of Some Novel 1, 4-Benzodiazepine Derivatives, Letters in Drug Design & Discovery 2017; 14 (6) . https://dx.doi.org/10.2174/1570180814666170109153441
DOI https://dx.doi.org/10.2174/1570180814666170109153441 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
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