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. 2022 Jun 9;8(6):e09660. doi: 10.1016/j.heliyon.2022.e09660

Figure 3.

Figure 3

TBrC potentially inhibits the interactions of ACE2 and wildtype, Delta or Omicron mutant spike proteins of SARS-CoV-2. (A) MD simulations of TBrC bound to ACE2 and wildtype spike RBD (black), Delta spike RBD (blue), and Omicron spike RBD (red). (B) Binding modes of MLN-4760 with ACE2-wildtype spike RBD. (C) Binding modes of TBrC with ACE2-spike RBDs. The labels are shown in magenta cartoon and sticks (key residues and spike RBDs), golden cartoon (ACE2), green, cyan and orange sticks (three TBrCs in wildtype, Delta and Omicron targets), respectively. The protein surfaces are colored by their electrostatic potentials, from red (-66.271) to blue (66.271) in wildtype ACE2-spike RBDs, from red (-65.180) to blue (65.180) in Delta variant, from red (-64.019) to blue (64.019) in Omicron variant, respectively. In 2D plots, (A) and (S) mean the interactions of TBrC bound to ACE2 and RBDs of spikes, respectively.