In silico analysis of active compounds from ethanol extract of Curcuma xanthorrhiza on COX-2 receptors as anti-inflammation candidate

Abstract

Enteritis is a gastrointestinal disease caused by microorganism infection that can develop into Necrotic Enteritis (NE), a more severe form of inflammation. It affects poultry's performance, causing economic losses from decreased productivity. Curcuma xanthorrhiza contains many beneficial effects, including antibacterial, antiinfection, antidiabetic, and anticancer. This study aims to compare the anti-inflammatory activity of some active compounds of ginger rhizome extract with anti-inflammatory drugs of the NSAID class through the in silico approach. The binding affinity and interaction assessment of five active compounds and NSAID was conducted on COX-2 before being conducted in vitro/in vivo study. The ligands of the docking study were five chemical compounds derived from Curcuma xanthorrhiza, i.e Ortho-vanillin, α-curcumene, β-Farnesene, zingiberene, and xanthorrhizol. 2-Methoxy-4-[(Z)-2-nitroethenyl]-1-phenylmethoxy-benzene (C29) and camphor, two NSAIDs COX-2 agonists, were used as a native ligand. The docking analysis was performed using Autodock Vina. The result showed that C29 had the strongest binding energy (-7.2 kcal/mol) to COX-2, but β-Farnesene had the highest amount of amino acid residues. Xanthorrizol also shared interesting interaction to a targeted amino acid residue of COX-2 protein compared to NSAIDs had. Therefore, Ethanol Extract of Curcuma xanthorrhiza had potential to be developed as a treatment for necrotic enteritis in poultry.