Molecular Docking study of Severe Acute Respiratory Syndrome Coronavirus 2 Spike Glycoprotein with Celastroid Triterpenoid Inhibitors

Abstract

Severe acute respiratory syndrome coronavirus 2 poses a huge threat to humans. The β genus Severe acute respiratory syndrome coronavirus 2 has four structural proteins: Spike, envelope, membrane and nucleocapsid protein. Among them, spike plays an important role in the host cell attachment and fusion. The S1 subunit of the spike is responsible for bonding to the host and hence is the most crucial target for finding appropriate inhibitors. Molecular docking calculations at the receptor binding domain of S1 subunit have been carried out with twenty celastroid triterpenoids and found that they have very good binding energies. The interactions of these compounds with important amino acid residues were also thoroughly investigated. The docking poses were further validated by the farPPI web server.