Figures (5)  Tables (2)

    • Figure 1. 

      3D interaction of DNMT3 with luteolin-4-O-glucoside. The compound is shown in the center with balls in different colors.

    • Figure 2. 

      MD simulation result of the interaction of DNMT3 and luteolin-4-O-glucoside during 50 ns simulation period. The RMSD showing the interaction of the ligand (red) with the protein backbone (blue).

    • Figure 3. 

      MD simulation result of the interaction of DNMT3 and luteolin-4-O-glucoside. (a) Histogram showing the percentage of interacted residues with the compound, green bars indicate hydrogen bonds, purple bars hydrophobic interactions and blue water bridges. (b) 2D interaction of luteolin-4-O-glucoside with DNMT3 protein residues, residues colored according to charge, hydrogen bonds in violet and hydrophobic bonds in green.

    • Figure 4. 

      MD simulation result of the interaction of DNMT3 and kaempferol-3-O-glucoside during 50 ns simulation period. The RMSD showing the interaction of the ligand (red) with the protein backbone (blue).

    • Figure 5. 

      MD simulation result of the interaction of DNMT3 and kaempferol-3-O-glucoside. (a) Histogram showing the percentage of interacted residues with the compound, green bars indicate hydrogen bonds, purple bars hydrophobic interactions, and blue water bridges. (b) 2D interaction of luteolin-4-O-glucoside with DNMT3 protein residues, residues colored according to charge, hydrogen bonds in violet and hydrophobic bonds in green

    • Product PubChem ID mol MW XP GScore MMGBSA dG Bind (kcal/mol)
      1 Luteolin-7-O-glucoside 5280637 448.382 −10.39 −52.8
      2 Luteolin-4-O-glucoside 12304737 448.382 −10.27 −47.9
      3 Kaempferol 3-O-glucoside 5282102 448.382 −8.9 −64.85
      4 Isorhamnetin 5281654 316.267 −7.42 −43.55
      5 Hesperetin 72281 302.283 −7.42 −43.55
      6 Quercetin 5280343 302.24 −7.1 −43.56
      7 Pinobanksin 73202 272.257 −5.9 −37.06
      8 Sakuranetin 73571 286.284 −5.76 −40.08
      9 Chrysin 5281607 254.242 −5.7 −42.8
      10 Naringenin 439246 272.257 −5.7 −41.05
      11 Coumestrol 5281707 268.225 −5.68 −41.93
      12 Genistein 5280961 270.241 −5.28 −35.7
      13 Acacetin 5280442 284.268 −5.11 −37.58

      Table 1. 

      Molecular docking of 13 polyphenolic compounds of royal jelly with the Apis mellifera DNMT3 protein.

    • Product Structure No. of hydrogen bonds XP GScore MMGBSA dG Bind (kcal/mol) Hydrogen bond interactions
      Luteolin-7-O-glucoside 6 −10.39 −52.8 TYR 11, ILE 13, GLU 15, PHE 30,
      ASP 86, and TYR 93
      Kaempferol 3-O-glucoside 4 −8.9 −64.85 TYR 11, ILE 13. ARG37, and TYR 93

      Table 2. 

      Interactions and binding energies of luteolin-4-O-glucoside and kaempferol-3-O-glucoside with the Apis mellifera DNMT3.