Virtual prediction of Brown Rice Gamma Oryzanol as anti-inflammation via COX-1 and COX-2 inhibitions

Abstract

Brown rice gamma oryzanol (GO) is an important bioactive compound with numerous potential health functions, such as anti-inflammatory and anti-diabetic. Cyclooxygenase (COX) is the enzyme that mediates the biological transformation of arachidonic acid (ARA) into prostaglandins (PGs) in the mechanism of inflammation. This study purposed to identify the potency of gamma oryzanol of brown rice as an anti-inflammatory compound via COX-1 and COX-2 inhibition. The three-dimensional structure of COX-1 and COX-2 was determined by binding affinity calculations from virtual molecular docking with gamma oryzanol ligand through in silico study. Arachidonic acid as native ligand of COX-1/COX-2 was performed as a control in this study. Gamma oryzanol (CIS 5282164) and arachidonic acid (CIS 444899) were downloaded in 3D-SDF format from the PubChem database. The three-dimensional model of COX-1 and COX-2 was acquired from the protein data bank (www.rscb.org) in PDB format. The molecular docking was performed by Vina Wizard integrated on PyRx version 0.8. The interaction between GO and COX-1/COX-2 was visualized using the Discovery Studio version 2022 software. Molecular dynamics (MD) simulation also used to analyze the stability of the protein-ligand complex. The results showed that brown rice gamma oryzanol binds to COX-1 and COX-2 at many active sites with strongest binding affinity compared to arachidonic acid, with energy binding -7.8 kcal/mol and -6.2 kcal/mol, respectively. This in silico study concluded that brown rice gamma oryzanol has potential function as an anti-inflammatory activity through COX-1 and COX-2 catalysis reduction.