Theoretical investigation of some under clinical trial drug on spike protein of coronavirus

Spike protein of coronavirus is a key protein in binding and entrance of virus to the human cell via binding to the RBD domain of S1 subunit to PD region of ACE2 receptor. In this study, the possible effect of 24 under clinical trial drugs and also four ligands as a control on the RBD domain of spike protein was investigated via docking and molecular dynamics simulation. At first, all drugs docked to the RBD domain of spike protein and then all complexes and free RBD domain separately used for molecular dynamics simulation for 50 ns via amber18 software. The simulation results showed that ten drugs from 24 drugs were separated from the RBD domain and among 12 remained drugs Baloxavir marboxil and Danoprevir drugs besides endonuclease activity and protease inhibitory can bind to key residues of the RBD domain. Then these drugs have a dual function and more experimental studies should be done on Baloxavir marboxil and Danoprevir as potential drugs for covid 19 disease.