Assessment of binding affinity of major bioactive compounds from Momordica charantia, Azadirachta indica, Nelumbo nucifera, Caesalpinia crista, Martynia annua and Erythrina variegate to COX-2 receptor: an in silico study

In traditional medicine, potential anti-inflammatory and pain-relieving activity of Momordica charantia, Azadirachta indica, Nelumbo nucifera, Caesalpinia crista, Martynia annua and Erythrina variegate has been emphasized. In this study, we explored binding affinity of 36 bioactive compounds from these plants to cyclooxygenase-2 (COX-2) receptor using docking method. Six compounds namely, beta carotene, lycopene, lutein, momordicoside, rutin and azadirachtin showed excellent binding affinities (−10.29, −10.22, −10.03, −7.9, −8.81 and −7.88 kcal/mol, respectively) and stable interactions with COX-2 (greater than those of aspirin and diclofenac) and they were chosen for the molecular dynamics (MD) assessments done throughout a 100-ns time period. Based on the computed RMSD, RMSF, Rg, SASA and PCA, all ligands were found to form stable and adequate interactions with COX-2 protein; these findings were comparable to those of aspirin and diclofenac, indicating the potential inhibitory properties of these ligands on COX-2 protein. In addition, the toxicity of compounds was evaluated using Pred-hERG, Pred-Skin and ProTox-II. Since COX-2 inhibitors have been reported to activate the Nrf2 pathway, it is hypothesized that they may confer other health-promoting effects through triggering Nrf2 signaling.