Analyzing the Interaction of Shellegueain A: A Bioactive Compound of Pakis Tangkur (Selliguea feei or Polypodium feei) to Cyclooxygenase Enzyme by Molecular Docking

Abstract

Shellegueain A is an active compound contained in pakis tangkur (Selliguea feei or Polypodium feei). This compound has been proven to show analgesic activity by decreasing writhing response in acetic acid-induced rats. It also showed antiinflammatory activity by significantly reducing oedema in carrageenan-induced rat's paw. The purpose of this study is to examine the binding modes of shellegueain A against COX-1 and COX-2 in terms of hydrogen bonds and docking energy, to understand its analgesic and antiinflammatory properties. The simulation indicated that shellegueain A did not interact with either COX-1 or COX-2 enzymes, while afzelechin (a monomeric metabolite of shellegueain A) did by making hydrogen bonds with Met522.