In Silico Screening of Chemical Compounds from Green Chiretta (Andrographis paniculata (Burm. F.) Nees) as Cyclooxygenase-2 Inhibitors

Andrographis paniculata (Burm. F.) Nees commonly called Green Chiretta has been shown to have numerous pharmacological activities including anti-inflammatory activity. The present study aimed to determine the potential cyclooxygenase-2 inhibitory activity of compounds from Green Chiretta via in silico approach. The 3D structure of the enzyme cyclooxygenase-2 was obtained from Protein Data Bank (PDB) with code 1CX2. The 2D structures of forty-four compounds from Green Chiretta were obtained from “Take Out ‘Jamu’ KnapSack” website. The 2D structures were converted to 3D structures using ACD/ChemSketch programme. Optimization of the ligands was performed using VEGA ZZ programme. The docking of the 44 compounds with the target receptor cyclooxygenase-2 was done using the ArgusLab programme. The docking results were reported in terms of the change in free energy (ΔG). Docking results showed that two chemical compounds; 14-Deoxyandrographolide and Andrographic acid from Green Chiretta have the potential as cyclooxygenase-2 inhibitor, and showed synergistic activity with andrographolide with low free energy change (ΔG) of -12.7837 Kcal/mol and -13.4661 Kcal/mol for 14-Deoxyandrographolide and Andrographic acid, respectively. These results therefore revealed the potential of Andrographis paniculate as source of anti-inflammatory drug candidates with selective cyclooxygenase-2 inhibitory activity.