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. 2020 Aug 9;13(9):7224–7234. doi: 10.1016/j.arabjc.2020.08.004

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© 2020 The Author(s)

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Fig. 4 — Binding mode and molecular interaction of compounds with 3CL^pro. (A) Ribbon representation of 3CL^pro (PDB: 6w63) shown the binding mode of co-crystalized (Pettersen et al., 2004) and docked (pink) X77, 3,4,5-Tri-O-galloylquinic acid (orange), chrysophanol8-(6-galloylglucoside) (cyan), iso-mulbel-rochromene (blue). (B) The superimposition of co-crystalized (Pettersen et al., 2004) and docked (pink) X77 (a). His41-Cys145 catalytic dyad is shown in cyan sticks. 2D ligand–protein interaction of (b) 3,4,5-Tri-O-galloylquinic acid, (c) chrysophanol8-(6-galloylglucoside) and (d) iso-mulbel-rochromene with 3CL^pro.