Investigating Red Betel Flavonoid Compound (Piper crocatum Ruiz & Pav.) as an Anti-inflammatory Rheumatoid Arthtritis Agent through Virtual Screening
Atikah Amalia, Sri Rahayu Lestari, and Siti Imroatul Maslikah
Biology Department, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Indonesia
Abstract
It has been investigated that the prevalence of Rheumatoid Arthtritis (RA) is 0.5% -1.0% in general population worldwide. Inflammation arises because of prostaglandins, which are proinflammatory mediators enacted by the stimulus. The key enzyme in inflammation is cyclooxygenase-2. Flavonoids have various biological effects in mammalian cells carried out both in vitro and in vivo. This study was carried out to predict the potential of flavonoid group compounds as anti-inflammatory agents for rheumatoid arthritis through virtual screening using molecular docking methods. This method was employed to predict the potential of flavonoid compounds using web server PASS SERVER, predictions of the pharmacokinetic properties of flavonoid compounds including absorption, distribution, metabolism, excretion, and toxicity using pkCSM and molecular docking web servers to determine the interaction of COX-2 enzyme flavonoid compounds which was compared with control drugs. The results of this study indicated that flavonoid compounds (kaempferitrin, afzelin, and routine) could potentially replace the drug rofecoxib based on potential compounds, namely as anti-inflammatory, non-steroidal anti-inflammatory agents, antioxidants, and anti-carcinogenic. Flavonoid compounds had a decent ADMET profile. The compound had considerable activity as an anti-inflammatory agent based on its interaction with the COX-2 enzyme as indicated by the binding affinity value of ± -8.5 kcal/mol.
Keywords: Flavonoids, Inflammation, Molecular Docking
Topic: Bioinformatics