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Distance between the double ring in the quercetin moiety of rutin and the catalytic residues His41/Cys145 of 3CLpro in MD simulation. (A) Distance with respect to the imidazole ring of His41, for the most favorable docking pose; (B) Separation from the side chain ring of His41, starting from a docking pose sub-optimally accommodated in the binding pocket; (C) Separation from the side chain of Cys145 (same simulation run as in B).
