No. Name Structure Glide G-score MM-GBSA dG bind (kcal/mol) Bonding interaction Bond type Binding protein 4 Polydatin −8.846 −44.64 ASP A 158, GLU A 62, GLU B 360, ASN A 145, SER A 144 H-acc MAPK1 (PDB ID: 5ax3 native ligand G-score: −8.713) TYR A 27, GLN A 45 H-don LYS A 45 Pi-cation 5 Resveratrol −7.539 −37.18 GLN B 192, SER B 530 H-acc PTGS2 (PDB ID: 5kir native ligand G-score: −9.800) HIE B 90 H-don TRP B 387 Pi-pi stacking 10 Rutin −7.320 −53.30 SER A 68 H-acc LCN2 (PDB ID: 1x89 native ligand G-score: −7.190) ARG A 81 H-don TYR A 106 Pi-pi stacking LYS A 125 Pi-cation 11 Kaempferol −7.734 −47.73 ALA B 191, GLY B 233 H-acc MMP9 (PDB ID: 5ue4 native ligand G-score: −8.661) HIS B 230 H-don PHE B 110 Pi-pi stacking 12 Dihydrokaempferol −8.167 −32.82 GLU A 62, ASP A 158, GLU A 24, MET A 99 H-acc MAPK1 GLN A 96 H-don LYS A 45 Pi-cation 17 Quercetin −8.367 −38.06 ASP A 158, GLU B 360, GLU A 62 H-acc MAPK1 GLN A 96 H-don LYS A 45 Pi-cation 18 Isorhamnetin −9.757 −51.06 SER B 530, GLN B 192 H-acc PTGS2 PHE B 518, TYR B 385 H-don 21 Piceatannol −8.673 −40.61 GLU B 360, GLU A 62, ASP A 158, H-acc MAPK1 GLN A 96 H-don LYS A 45 Pi-cation 30 Oxyresveratrol −9.241 −56.71 ALA B 191, HIS B 230, GLY B 233 H-acc MMP9 PHE B 110, TYR B 179 Pi-pi stacking 44 Moracin M −9.326 −37.01 GLU A 62, GLU B 360, MET A 99 H-acc MAPK1 GLN A 96 H-don 48 Dihydroquercetin −7.020 −41.83 TYR D 151 H-acc TNF (PDB ID: 2az5 native ligand G-score: −7.879) TYR D 59 Pi-pi stacking 58 Kaempferide −7.962 −47.23 GLY B 233, ALA B 191 H-acc MMP9 HIS B 230 H-don PHE B 110 Pi-pi stacking 60 Gramine −7.452 −30.51 GLY A 121 H-acc TNF 62 Dihydrokaempferide −7.638 −38.65 GLN B 192 H-acc PTGS2 TYR B 385 H-don
