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

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Title Molecular docking analysis of phytoconstituents of Illicium verum fruit against Caspase 3, MMP-9 and TNF-α
 
Creator M, Hima Saila
Thakur, Santhrani
 
Subject Binding energy
Caspase 3
Illicium verum
MMP-9
Molecular docking
TNF-α
 
Description 510-519
Present study was designed to evaluate the anti-apoptotic activity and anti-inflammatory of phytocompounds of Illicium
verum 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 Illicium verum showed good docking against
Caspase-3, MMP-9 and TNF-α indicating their potential towards apoptosis and inflammation.
 
Date 2021-12-07T06:27:18Z
2021-12-07T06:27:18Z
2021-12
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscair.res.in/handle/123456789/58603
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.58(6) [December 2021]