scholarly journals In silico screening of bioactive compounds from various medicinal plants for α-2 neuronal nicotinic acetylcholine receptor inhibitor candidate

2021 ◽  
Author(s):  
Wira Eka Putra ◽  
Hendra Susanto ◽  
Sri Rahayu Lestari ◽  
Abdul Gofur ◽  
Wa Ode Salma ◽  
...  
Keyword(s):  
Medicinal Plants ◽  
Acetylcholine Receptor ◽  
Nicotinic Acetylcholine Receptor ◽  
Bioactive Compounds ◽  
In Silico ◽  
Neuronal Nicotinic Acetylcholine Receptor ◽  
In Silico Screening ◽  
Nicotinic Acetylcholine ◽  
Receptor Inhibitor

scholarly journals IN SILICO DESIGN AND MOLECULAR DOCKING STUDIES OF SOME 1, 2-BENZISOXAZOLE DERIVATIVES FOR THEIR ANALGESIC AND ANTI-INFLAMMATORY ACTIVITY

2017 ◽  
Vol 9 (3) ◽  
pp. 133
Author(s):  
Sarath Sasi Kumar ◽  
Anjali T
Keyword(s):  
Molecular Docking ◽  
Acetylcholine Receptor ◽  
Nicotinic Acetylcholine Receptor ◽  
Analgesic Activity ◽  
In Silico ◽  
Docking Studies ◽  
Inflammatory Activity ◽  
Nicotinic Acetylcholine ◽  
Cox 2 ◽  
Anti Inflammatory

Objective: In silico design and molecular docking of 1,2-benzisoxazole derivatives for their analgesic and anti-inflammatory activity using computational methods.Methods: In silico molecular properties of 1,2-benzisoxazole derivatives were predicted using various software’s such as Chemsketch, Molinspiration, PASS and Schrodinger to select compounds having optimum drug-likeness, molecular descriptors resembling those of standard drugs and not violating the ‘Lipinski rule of 5’. Molecular docking was performed on active site of nicotinic acetylcholine receptor (PDB: 2KSR) for analgesic activity and COX-2 (PDB: 6COX) for anti-inflammatory activity using Schrodinger under maestro molecular modelling environment.Results: From the results of molecular docking studies of 1,2-benzisoxazole derivatives, all the compounds showed good binding interactions with Nicotinic acetylcholine receptor and COX-2. Compounds 4a and 4c showed highest binding scores (-7.46 and-7.21 respectively) with nicotinic acetylcholine receptor and exhibited maximum analgesic activity. Compound 4a showed highest binding score (-7.8) with COX-2 and exhibited maximum anti-inflammatory activity.Conclusion: All the derivatives of 1,2-benzisoxazole showed good analgesic and anti-inflammatory activity as predicted using molecular docking on respective receptors.

scholarly journals Inhibition of Neuronal Nicotinic Acetylcholine Receptor Subtypes by α-Conotoxin GID and Analogues

2008 ◽  
Vol 284 (8) ◽  
pp. 4944-4951 ◽  
Author(s):  
Emma L. Millard ◽  
Simon T. Nevin ◽  
Marion L. Loughnan ◽  
Annette Nicke ◽  
Richard J. Clark ◽  
...  
Keyword(s):  
Acetylcholine Receptor ◽  
Nicotinic Acetylcholine Receptor ◽  
Neuronal Nicotinic Acetylcholine Receptor ◽  
Receptor Subtypes ◽  
Nicotinic Acetylcholine
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