Virtual Screening Flavonoid Compounds from Red Betel (Piper crocatum Ruiz Pav.) as Inhibitor of Cyclooxygenase-2 (COX-2)

摘要

RA sufferers in Indonesia conducted as much as 23.6% to 31.3%. The cause of rheumatoid arthritis can be influenced by genetic, environmental, hormonal, and reproductive. Inhibiting selectivity to the COX-2 enzyme will prevent the formation of prostaglandins (PGE2), which are essential mediators in the process of pain relief with a better level of safety in the gastrointestinal. This research is intended to estimate the potential of the bioactive compounds of the flavonoid group as an anti-inflammatory agent for rheumatoid arthritis through virtual screening using molecular docking methods. The hardware that will be used in this study is an AMD laptop processor with Windows 10 64 bit operating system. The software used in this study is pmol, PyrX, Discovery Studio, PkcSM, Way2drug. The results of this study indicated that flavonoid bioactive compounds (kaempferitrin, afzelin, and rutin) could potentially replace the drug rofecoxib based on potential compounds, namely as an anti-inflammatory, non-steroidal anti-inflammatory agents, antioxidants, and anti-carcinogenic. Flavonoid compounds had a decent ADMET profile. The mixture had considerable activity as an antiinflammatory agent based on its interaction with the COX-2 enzyme, as indicated by flavonoid bioactive compounds that have binding affinity ± 8.5 kcal/mol.