In-silico anti-inflammatory potential of guaiane dimers from Xylopia vielana targeting COX-2

Natural products of herbal origin are prodigious to display diverse pharmacological activities. In the present study, five guaiane-type sesquiterpene dimers, xylopidimers A - E (1-5), isolated from Xylopia vielana species were tested against COX-2 protein target (PDB: 1CX2), a potent target for anti-inflammatory agents. To better understand the pharmacological properties of all these compounds, in this work, a systemic in silico study was performed on xylopidimers A-E using molecular docking, ADMET analysis and MD simulations. During ADMET predictions the two compounds xylopidimer C, D displayed best results as compared to others. The compound xylopidimer C was further evaluated for its MD simulations and its molecular interactions with COX2 complex showed clear interactions with active gorge of the enzyme through hydrogen bonding as well as hydrophobic contacts. The xylopidimer C has shown the best binding potential with -10.57Kcal/mol energy with 17.92 nano molar of predicted inhibition constant better than Ibuprofen and Felbinac. These findings provide enough significant information for designing and developing novel targeted base anti-inflammatory drugs from guaiane dimers.

Keywords: Xylopia vielana; ADME; MD simulations; anti-inflammatory; molecular docking.