Theoretical study of the inhibitory effect of bee venom peptides on coronavirus spike protein

The spike protein of coronavirus binds to the ACE۲ receptor protein at the surface of human cells and causesthe entrance virus to the cell. Bee venom peptides have anti-inflammatory effects and have been suggestedfor the treatment of coronary heart disease. To test their ability for binding to the spike protein, the threedimensionalstructure of the spike protein and peptides were downloaded from the protein bank or preparedby the Hypercom software and subjected to molecular dynamics simulation for ۱۰۰ nanoseconds by theGromacs software. The peptides were then docked to the RBD domain of the spike protein by the Haddockserver and the complexes were simulated again for ۱۰۰ ns. The binding energy of the peptides to the RBDdomain was calculated by MM/PBSA method. The results showed that the peptidesMISMLRCIYLFLSVILITSY and MKFLVNVALVFMVVYISFIY had better binding energy and couldinhibit it better by binding to the spike protein and preventing the virus from entering the cells. Also, severalmutations in these peptides were designed with the help of Beatmusic server, and the same procedure wasrepeated for them. The results showed that the MISMLRCIYLFLSVILITSY mutation had better bindingenergy than the others and this peptide suggests as a potential drug for coronavirus disease.

کلیدواژه ها:

Coronavirus ، Spike protein ، Molecular dynamics simulation ، Bee venom peptides ، Mutation