scholarly journals MOLECULAR DOCKING OF CC2-PLA2, A PHOSPHOLIPASE A2-DERIVED FROM CERASTES CERASTES VENOM WITH ITS INHIBITORS

2018 ◽  
Vol 3 (4) ◽  
pp. 271-271
Author(s):  
Chérifi Fatah ◽  
Saoud Samah ◽  
Laraba-Djebari Fatima
Keyword(s):  
Molecular Docking ◽  
Phospholipase A2

scholarly journals Computational investigations of physicochemical, pharmacokinetic, toxicological properties and molecular docking of betulinic acid, a constituent of Corypha taliera (Roxb.) with Phospholipase A2 (PLA2)

2018 ◽  
Vol 18 (1) ◽  
Author(s):  
Mohammad Firoz Khan ◽  
Nusrat Nahar ◽  
Ridwan Bin Rashid ◽  
Akhtaruzzaman Chowdhury ◽  
Mohammad A. Rashid
Keyword(s):  
Molecular Docking ◽  
Phospholipase A2 ◽  
Betulinic Acid

GC-MS Analysis and Molecular Docking of Bioactive Components from Leaves of Guaiacum officinale for Anti-inflammatory Activity

2019 ◽  
Vol 4 (3) ◽  
pp. 180-184
Author(s):  
Vijetha Pendyala ◽  
Vidyadhara Suryadevara ◽  
Subbarao Jampani ◽  
Suhasini Jala
Keyword(s):  
Molecular Docking ◽  
Phospholipase A2 ◽  
Retention Time ◽  
Docking Studies ◽  
Bioactive Components ◽  
Molecular Docking Studies ◽  
Ms Analysis ◽  
Cox 2 ◽  
Guaiacum Officinale ◽  
Interleukin Receptor

Present study was an attempt to investigate the bioactive components present in the leaves of Guaiacum officinale using gas chromatography-mass spectroscopy (GC-MS) analysis and study the antiinflammatory potential of those constituents using molecular docking studies. GC-MS analysis was done by standard protocol using the equipment JEOL GC MATE II. The identification of components was based on NIST (National Institute of Standards and Technology) Version-11 library as well as comparison of their retention indices. The molecular docking studies were done using the commercial docking software MCULE, 1-click docking. GC-MS analysis of the alcoholic extract showed the presence of ten compounds at different retention times. The phytoconstituent 8,11,14-eicosatrienoic acid was present at high concentration with % peak area of 43.3 at a retention time of 19.43 min followed by 5,7-dihydroxy-8-methoxy flavone (Wogonin) at a retention time of 17.73. All 10 compounds obtained from GC-MS analysis and diclofenac were used as the ligands in this study, with cyclooxygenase-2 (COX-2), phospholipase A2 and interleukin receptor as the molecular targets. in silico Docking studies revealed that the flavanoid Wogonin is having highest binding potential indicated by least docking score of -8.2, -8 and -6.9 kcal/mol on COX-2, phospholipase A2 and interleukin receptor respectively.

scholarly journals Binding Conformation of 2-Oxoamide Inhibitors to Group IVA Cytosolic Phospholipase A2 Determined by Molecular Docking Combined with Molecular Dynamics

2012 ◽  
Vol 52 (1) ◽  
pp. 243-254 ◽  
Author(s):  
Varnavas D. Mouchlis ◽  
Vasiliki Michopoulou ◽  
Violetta Constantinou-Kokotou ◽  
Thomas Mavromoustakos ◽  
Edward A. Dennis ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Phospholipase A2 ◽  
Cytosolic Phospholipase A2 ◽  
Binding Conformation ◽  
Cytosolic Phospholipase ◽  
Group Iva

Molecular docking and in vitro studies of soap nut trypsin inhibitor (SNTI) against phospholipase A2 isoforms in therapeutic intervention of inflammatory diseases

2018 ◽  
Vol 114 ◽  
pp. 556-564 ◽  
Author(s):  
Gandreddi V.D. Sirisha ◽  
K. Vijaya Rachel ◽  
Kunal Zaveri ◽  
Nagendra Sastry Yarla ◽  
P. Kiranmayi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Phospholipase A2 ◽  
Trypsin Inhibitor ◽  
Therapeutic Intervention ◽  
Inflammatory Diseases ◽  
In Vitro Studies

scholarly journals Development of a potent 2-oxoamide inhibitor of secreted phospholipase A2 guided by molecular docking calculations and molecular dynamics simulations

2016 ◽  
Vol 24 (8) ◽  
pp. 1683-1695 ◽  
Author(s):  
Sofia Vasilakaki ◽  
Efrosini Barbayianni ◽  
Georgios Leonis ◽  
Manthos G. Papadopoulos ◽  
Thomas Mavromoustakos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Phospholipase A2 ◽  
Molecular Dynamics Simulations ◽  
Secreted Phospholipase A2 ◽  
Docking Calculations ◽  
Dynamics Simulations
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