Molecular docking studies on phyto-compounds identified from Ruellia tuberosa against cyclooxygenase-1 (PDB ID: 2OYE) and cyclooxygenase-2 (PDB ID: 6COX)

Abstract

Computer-Aided drug design (CADD) and in silico methods have become indispensable tools in contemporary drug development. Molecular docking is essential for anticipating how bioactive substances will interact with target proteins, which makes it easier to find possible medicinal treatments. In this study, molecular docking analysis was used to assess the antiinflammatory potential of phytocompounds discovered from Ruellia tuberosa. Cyclooxygenase-1 (COX-1; PDB ID: 2OYE) and Cyclooxygenase-2 (COX-2; PDB ID: 6COX), two important enzymes implicated in inflammation, were docked against a selection of phytochemicals including n-hexadecanoic acid, phytol, 9,12-octadecadienoic acid, octadecanoic acid and squalene. The normal reference medication was diclofenac. AutoDock Vina was used in docking research to forecast binding affinities and patterns of interaction between ligands and target proteins. The selected phytochemicals exhibited favorable binding affinities toward COX-1 and COX-2. The compounds with the highest binding affinity were squalene, octadecanoic acid and 9,12-octadecadienoic acid. Hydrophobic and hydrogen bonding interactions within the target proteins' active site residues were the main factors stabilizing the connections. These results imply that bioactive substances with strong antiinflammatory potential are present in Ruellia tuberosa. The findings support further in vitro and in vivo studies for the development of novel anti-inflammatory agents and highlight the value of molecular docking as a prediction tool in drug discovery.