Evaluation of anti-inflammatory compounds isolated from Millettia dielsiana Harms ex Diels by molecular docking method

In this study, we focused on screening and simulating the interaction between anti-inflammatory proteins 50 compounds isolated from Millettia dielsiana Harms ex Diels. 39 out of that violated no Lipinski’s rule five were sorted as favorable for drug development selected studies further. Then, a molecular docking study into binding sites COX-1 COX-2 allowed shedding light mode these potential COX inhibitors performed using Autodock Vina software. Our results showed 6 compounds, including millesianin E (D32), barbigerone (D18), D (D31), (+)-epicatechin (D11), durallone (D17), ichthynone (D19) exhibited good energy with cyclooxygenase-2 (COX-2) enzyme meanwhile all poor to cyclooxygenase-1 (COX-1) enzyme. The energies range -8.6 kcal/mol -9.0 better than standard Valdecoxib Lumiracoxib. addition, an analysis was also presented. important modes shown at active site through hydrogen bonds compared candidates against Therefore, might give positive signal in finding drugs dielsiana.