NF kappa B INHIBITION MECHANISM OF DEOXYELEPHANTOPIN AND ISODEOXYELE-PHANTOPIN WITH QSAR AND MOLECULAR DOCKING

Deoxyelephantopin and isodeoxyelephantopin are member of a group of compounds, sesquiterpene lactones, that include proven anticancer agents against many types of cancer cells. Many sesquiterpene lactones suppress cancers by inhibiting NF kappa B. This study explores the inhibitory interaction between deoxyelephantopin and isodeoxyelephantopin on NF kappa B using QSAR and molecular docking. Physicochemical properties and NF kappa B (pIC(50)) inhibition values of a number of sesquiterpene lactone compounds from in-vitro studies were used as reference data in constructing the QSAR model equation. This model was used to predict the inhibition potential of deoxyelephantopin and isodeoxyelephantopin on NF kappa B. This result was confirmed with molecular docking. The potential NF kappa B inhibition of deoxyelephantopin and isodeoxyelephantopin obtained were 59.1037 mu M and 62.0321 mu M, respectively, with RMSE = 0.07831 R-2 = 0.95465 and Q(2) = 0.67719. Both test compounds showed affinity for the Lys 122 receptor residue (PDB ID: 1NF1) with a docking score of -9.5318 kcal/mol and -8.4429 kcal/mol, respectively.