Figures (2)  Tables (2)

    • Figure 1. 

      Inhibitory effects of compounds from AGE against SARS-CoV-2 Mpro. (1 = glycyrrhizic acid, 2 = theaflavin 3,3'-digallate, 7 = oleanic acid, and 8 = benzyl (3-fluoro-4-morpholine-4-yl phenyl) carbamate).

    • Figure 2. 

      IC50 of theaflavin 3,3'-digallate and ebselen for AGE against SARS-CoV-2 Mpro.

    • LigandBinding energy
      1R4L6LU7Sum
      Glycyrrhizic acid−9.6−9.3−18.9
      Theaflavin 3,3'-digallate−8.3−10−18.3
      Agnuside−9.6−8−17.6
      Fenflumizole−9.5−7.7−17.2
      Angelicide−9.7−7.1−16.8
      Sageone−9−7.8−16.8
      Oleanic acid−9.4−7.3−16.7
      Benzyl (3-fluoro-4-morpholine-4-yl phenyl)
      carbamate      		−9.4−7.1−16.5
      Glycerol ester of rosin−9.4−6.9−16.3
      Endere S−9.4−6.8−16.2

      Table 1. 

      Top 10 flavor agents docking results.

    • LigandKey residues
      1R4L6LU7
      Glycyrrhizic acidArg273, His345, Ala348, Thr365, Arg518Phe140, Gly143, His163, Gln189
      Theaflavin 3,3'-digallateAsn149, Asn154, Arg273, Asn277, His345, Lys363, Thr365, Arg518Ser46, Tyr54, Phe140, Ser144, Cys145, Gly143, His163, Glu166, Gln189, Thr190
      AgnusideHis345, Thr371, Glu406, Arg518Thr24, Thr45, Leu141, Gly143, Ser144, Cys145, Glu166
      FenflumizoleHis345None
      AngelicideNoneGly143, Ser144, Cys145
      SageoneArg273, His345Gly143, Ser144, Cys145
      Oleanic acidGlu406none
      Benzyl (3-fluoro-4-morpholine-4-yl phenyl) carbamateArg273, His345, Thr445, Tyr515Gly143, Ser144, Cys145, His163
      Glycerol ester of rosinArg273, His374, Arg518Gly143, His163
      Endere SArg273, Arg518Gly143, His163

      Table 2. 

      Key residues for the inhibitor binding.