Interactions of Perisbivalvin, Apioside, and Pelargonidine 3-Sambubioside Against PTGS2 Receptors

Abstract

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 or cyclooxygenase-2 (COX-2) which contributes to prostaglandin synthesis and the regulation of inflammation, and its inhibition is associated with a reduced risk for several colon cancer. Perisbivalvin, apioside, and pelargonidin 3-sambubioside are anthocyanin compounds found in magenta plants. This study aimed to obtain a new candidate 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 2 and 3 dimensional chemical structures, conducting method validation, and docking between perisbivalvin compounds and the comparison compound mefenamic acid. The docking results showed that perisbivalvin at -7.63 kcal/mol, apioside at -0.77 kcal/mol, and pelargonidine at -5.74 kcal/mol, while the binding energy of the control compound was at -7.52 kcal/mol through hydrogen bonding interactions with amino acids of TYR385A and SER530A. 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.