Red betel apigenin compound (Piper crocatum Ruiz & Pav.) as an anti-inflammatory rheumatoid arthritis agent through virtual screening

Abstract

Rheumatoid arthritis is a chronic disease characterized by inflammation of the joint area that continues with bone damage. The key enzyme in inflammation is cyclooxygenase-2. The main compound of red betel is apigenin. Apigenin is a class of flavonoids with anti-inflammatory activity. This study aims to predict the potential of apigenin compounds as anti-inflammatory agents through virtual screening using molecular docking methods. The method used to predict the potential of apigenin compounds using the PASSOnline web server, predicting the pharmacokinetic properties of apigenin compounds, including ADMET using pkCSM and molecular docking web servers to determine the interaction of ligand-protein. The results showed that apigenin compounds have the potential to be anti-inflammatory, non-steroidal anti-inflammatory agents, antibacterial, and antioxidants. The pharmacokinetic properties of apigenin compounds result showed that absorption in human, Caco-2 cell permeability, distribution volume in humans, BBB permeability, metabolism, total clearance, renal, and LD50 in mice. Anti-inflammatory activity is shown with a binding affinity of -9.9 kcal/mol. The apigenin compound has the same active site as the rofecoxib in the COX-2 enzyme indicated by the presence of Ile 517 amino acid residues which bind to hydrogen bonds and hydrophobic interactions with amino acids Val 523, Leu 352, Val 349.