Theoretical investigation of some under clinical trial drug on spike
protein of coronavirus
- karim mahnam,
- Zahra Ghobadi
Abstract
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.