Fifteen compounds related to ameltolide with sodium channel inhibitory activity were subjected to a molecular docking study. The chemical structures of all compounds were built using the program HyperChem and conformational studies were performed with a semiempirical method followed by the PM3 method. A docking study was performed using the program AutoDock on all the compounds. To confirm the binding mode of inhibitors, molecular dynamics simulations were performed using GROMACS , based upon the docked conformation of ameltolide. |
