IN SILICO STUDIES ON PLANT DERIVED COMPONENTS OF CISSUS QUADRANGULARIS AGAINST COX-2 ENZYME
Keywords:Cissus quadrangularis, Inflammation, COX-2, Nil, Molecular docking
Objective: Cissus quadrangularis, a perennial plant of grape family is traditionally used as an herbal medicine for treating inflammation caused by hemorrhoids, gastric ulcer and bone disorders. COX-2 is an oxidoreductase enzyme having a role in inflammatory responses. The objective of this study was to show the drug-likeness and the binding of Cissus quadrangularis derived biologically active compounds against the inflammation associated target COX-2 enzyme.
Methods: The 3D structure of COX-2 enzyme protein structure was taken from PDB database (PDB ID: 6cox). The structures of plant derived compounds were retrieved from the PubChem database. The Lipinski's properties of about 16 compounds from Cissus quadrangularis were checked and those which satisfied the Lipinski's rule of five were subjected to docking experiments. Docking studies had been carried out through AutoDock 4.2.
Results: About 6 compounds showed drug-likeness by satisfying Lipinski's properties. The comparative molecular docking studies were done for 6 compounds which showed drug-likeness through AutoDock 4.2. The comparison reflected that flavonoid and stilbene derivatives bind in the active site region of COX-2 with good binding energy.
Conclusion: The in silico studies on compounds reported from Cissus quadrangularis showed that they possess potential medicinal values with anti-inflammatory properties which form insights to develop new leads for COX-2 inhibition.
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