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. 2021 Sep 16;12(1):73–89. doi: 10.1016/j.jtcme.2021.09.002

Fig. 5.

Fig. 5

The docking simulation between dioscin and the SARS-CoV-2 spike protein. (A) Dioscin (yellow stick) docked with the RBD of the ACE2-free spike protein (cyan cartoon). (B) Dioscin formed several hydrophobic interactions (purple dashed lines) with amino acids (cyan sticks) in the RBD of the spike protein. (C) Dioscin docked with the site near the connective interface of the spike-ACE2 complex. The RBD of spike protein and ACE2 are respectively shown in green and red cartoons. (D) Dioscin formed several electrostatic interactions (green dashed lines) and hydrophobic interactions (purple dashed lines) with amino acids near the connective interface of spike-ACE2 complex protein.