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
Saeideh Hoseinpoor, Zaheer Ul‐Haq, Aristidis Michael Tsatsakis, Ramith Ramu, Ramin Rezaee · Journal of Biomolecular Structure and Dynamics · 2024
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.