A well-known limitation of docking methods is that they ignore the dynamics and treat the protein conformation essentially as rigid. Therefore, in the next step, we performed MD simulations to refine the docking structure of CHEMBL1430043 and neuraminidase. To study the nature of the interactions between CHEMBL1430043 and neuraminidase we calculated the probability of the compound making hydrogen bonds and hydrophobic contacts with the protein and the result is showed in Fig 6 . The important residues which make significant contacts with the compound include Glu119, Asp151, Arg152, Trp179, Glu228, Glu287 and are expected to determine the binding process.