Inflammation is a normal protective response to tissue injury and involves various physiological processes in the body. This study used the prostaglandin synthase 2 (PTGS2) receptor. Prostaglandin H synthase (PTGS) or cyclooxygenase (COX) is an enzyme that contributes to prostaglandin synthesis and the regulation of inflammation, and its inhibition is associated with a reduced risk for several colon cancers. Perisbivalvin, apioside, and pelargonidin 3-sambubioside are anthocyanin compounds

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... in magenta plants. This study aimed to obtain a candidate of a new compound as an anti-inflammatory agent targeting the PTGS2 receptor before in vivo testing. Molecular docking in silico with PDB code 5IKR was carried out by optimizing chemical structures, conducting method validation, and docking between perisbivalvin compounds and the comparison compound mefenamic acid. Docking showed perisbivalvin at -7.63 kcal/mol, apioside at -0.77 kcal/mol, and pelargonidine at -5.74 kcal/mol, while the bond energy of the control compound was at -7.52 kcal/mol through hydrogen bonding interactions with amino acids of TYR 385A and SER 530A. The prediction results showed the experiment compounds compared to the control compounds were classified as class 4 toxicities. Perisbivalvin compounds are potentially anti-inflammatory because they can bind to the PTGS2 protein.