In Silico Study on Flavonoids from Red Betel as Microsomal Prostaglandin E Synthase-1 (mPGES-1) Inhibitors in Rheumatoid Arthritis

摘要

Rheumatoid arthritis is the most common rheumatic inflammatory disease. mPGES-1 is a key enzyme to convert PGH2 to PGE2, using mPGES-1 production of PGE homeostatic and other prostanoids not disturbed. The synthetic drugs for RA commonly used are oxicam derivatives (piroxicam and meloxicam), but these drugs affect due to hepatotoxins. Therefore safe drugs are needed, such as using red betel, which is Indonesian plants and used as traditional medicine. The purpose of this study is to predict the potential of flavonoids from red betel as mPGES-1 inhibitors through virtual screening techniques. The method to know the composition of flavonoids derivates with LC-MS, molecular docking and Potency Activity tests using software (PyMol, PyRx, Discovery Studio), web servers (PubChem, Protein Data Bank, Pass Server). The results showed that flavonoids derivates (Kaempferitrin, Afzelin, Rutin and Dihydrooroxylin A) were able to inhibit mPGES-1 with the same binding site as the drug, binding affinity higher than drug, the number of amino acid residues with hydrogen bonds in the active site and Probability activity (Pa) Antiinflammatory, Antioxidant and Non-Steroidal Antiinflammatory agents (NSAIDs) are high.