Identifying potential drugs for inhibition the M2 protein channel of influenza A by steered molecular dynamics

Combining Lipinski’s rule and docking method were used as a virtual screening tool to find out top hits from the large data base CHEMSPIDER with more than 1,4 million compounds. The lowest binding energy ΔEbind obtained in best mode was chosen scoring function for selecting ligands. Virtual has top-leads compounds less -11.0 kcal.mol-1 inhibition M2 protein channels of influenza A virus H5N1. Since predictive power is limited, selected further study by precise steered molecular dynamics method. main idea this that instead free energy, rupture force needed unbind ligand receptor measure affinity. higher force, stronger binding.