Abstract
Curcumin analogues were evaluated for COX-2 inhibitory as anti-inflammatory activities. The designed analogues significantly enhance COX-2 selectivity. The three compounds could dock into the active site of COX-2 successfully. The binding energies of -8.2, - 7.6 and -7.5 kcal/mol were obtained for three analogues of curcumin respectively. Molecular docking study revealed the binding orientations of curcumin analogues in the active sites of COX-2 towards the design of potent inhibitors.
Highlights
The target for these anti-inflammatory drugs is cyclooxygenase (COX), a rate-limiting enzyme involved in the conversion of arachidonic acid into inflammatory prostaglandins
The two isozymes of COX involved in prostaglandin biosynthesis are COX-1 and COX-2
We describe binding properties of were performed using Autodock Tools (ADT) ver.1.5.6
Summary
The target for these anti-inflammatory drugs is cyclooxygenase (COX), a rate-limiting enzyme involved in the conversion of arachidonic acid into inflammatory prostaglandins. All molecular docking calculations were performed on AutoDock software. Open access macromolecule (receptor) and a small molecule (ligand) The level of COX-2 inhibitory and anti-inflammatory activities of efficiently, starting with their unbound structures, structures 15 curcumin analogues (Table 1), prompted us to perform obtained from MD simulations, or homology modeling, etc. The molecular docking studies to understand the ligand–protein goal is to predict the bound conformations and the binding interactions and COX-2 selectivity in detail. The. 15 curcumin analogues to the 6COX subdomains of COX-2, using crystal structures of COX-2 enzymes complexes with SC-558 molecular docking studies. Molecular docking to dock compounds curcumin analogues on the active sites of calculation has done by AutoDock tools 1.5.6 and MGL tools 1.5.6 COX-2 enzymes.
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