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

Fig. 6.

Fig. 6

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