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Molecular docking analysis of phytoconstituents of <em>Illicium verum</em> fruit against Caspase 3, MMP-9 and TNF-α

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Title Statement Molecular docking analysis of phytoconstituents of <em>Illicium verum</em> fruit against Caspase 3, MMP-9 and TNF-α
 
Added Entry - Uncontrolled Name Saila M, Hima
Thakur, Santhrani
 
Uncontrolled Index Term Binding energy; Caspase 3; Illicium verum; MMP-9; Molecular docking; TNF-α
 
Summary, etc. Present study was designed to evaluate the anti-apoptotic activity and anti-inflammatory of phytocompounds of <em>Illicium verum</em> fruits. Bioactive compounds from the alcoholic, chloroform and ethylacteate fractions of Illicium verum were selected based on GC-MS analysis, which were in silico docked against Caspase 3, Matrix Metalloproteinase 9 and TNF-α. The structures of Caspase 3, Matrix Metalloproteinase 9 (MMP-9) and TNF-α enzymes were obtained from the protein data bank. Molecular docking was done by using Glide XP module of Schrodinger software and binding energies of ligands were also calculated. The phytocompound Strychane,1-acetyl-20α- hydroxy-16-methylene showed good docking score against Caspase 3 and TNF-α. The phytocompound Pyrrolidine, 1-(7-oxo-2,4,6 trimethylheptanoyl) showed good docking score against MMP-9. The results revealed that phytoconstituents obtained from <em>Illicium verum</em> showed good docking against Caspase-3, MMP-9 and TNF-α indicating their potential towards apoptosis and inflammation.
 
Publication, Distribution, Etc. Indian Journal of Biochemistry and Biophysics (IJBB)
2021-12-02 00:00:00
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJBB/article/view/57786
 
Data Source Entry Indian Journal of Biochemistry and Biophysics (IJBB); IJBB Vol. 58 (6) [December 2021]
 
Language Note en