a computational study at blocking probability of the sars-cov-2 spike protein through the binding of cellular receptors

In this paper, the sars-cov-2 spike encoding gene sequences were analyzed to find the structural homology of s proteins. the s protein of sars-cov-2 was obtained from homology modeling and the protein-protein docking was performed to elucidate sites active in s protein for ace2, dipeptidyl peptidase 4 (dpp4), chemokine receptor 5 (ccr5), and axl. the two crucial binding sites of s protein, known as rbd and ctd, were investigated. three-dimensional structures of 8 possible rbd/ctd-receptor complexes were evaluated using molecular dynamic (md) simulations. the best simulation models of the sars-cov-2 s protein active sites with the receptors were obtained for the ace2 receptor (pdb:6vw1), providing 99.5% and 98.5% coverage for ctd and rbd, respectively. the sars-cov-2 s protein may connect with the ace2 receptor via the rbd sites of the s protein and the ace2 peptidase domain (pd), which can be blocked by encoding gene sequence in the active sites of s protein, offering an attractive protection approach against this novel sars-cov-2 virus.