Table 2.
The docking results for AKT1, STAT3, TLR4, TNF, VEGFA, and IL6 with top 10 compound.
| Target | ID | Name | Degree | Docking score (kcal/mol) |
|---|---|---|---|---|
| TNF | Ligand103 | 3-[2′-(5′-Hydroxymethyl) furyl]-1(2H)-isoquinolinone-7-O-BETA-d-glucoside | 8 | −11.248 |
| Ligand024 | Licochalcone a | 15 | −11.209 | |
| Ligand055 | 6-Prenylated eriodictyol | 12 | −11.091 | |
| Ligand076 | Rhein | 10 | −11.054 | |
| Ligand127 | (+)-Pinoresinol monomethyl ether-4-d-beta-glucoside_qt | 7 | −10.992 | |
| Ligand018 | Glycyrin | 16 | −10.898 | |
| Ligand167 | Isoglycyrol | 11 | −10.762 | |
| Ligand068 | Euchrenone | 11 | −10.751 | |
| Ligand014 | Glabrene | 16 | −10.728 | |
| Ligand072 | Sigmoidin-B | 11 | −10.319 | |
| VEGFA | Ligand073 | l-SPD | 11 | −8.346 |
| Ligand169 | Anthocyan | 4 | −7.791 | |
| Ligand068 | Euchrenone | 11 | −7.567 | |
| Ligand142 | Quindoline | 5 | −7.518 | |
| Ligand103 | 3-[2′-(5′-Hydroxymethyl) furyl]-1(2H)-isoquinolinone-7-O-BETA-d-glucoside | 8 | −7.365 | |
| Ligand064 | DFV | 11 | −7.252 | |
| Ligand100 | Eriodyctiol(flavanone) | 9 | −7.164 | |
| Ligand083 | Eriodictyol | 9 | −7.138 | |
| IL-6 | Ligand198 | Salidroside | 2 | −7.086 |
| Ligand089 | 8-Prenylated eriodictyol | 9 | −7.046 | |
| Ligand121 | Inflacoumarin A | 7 | −8.586 | |
| Ligand194 | Phenanthrone | 2 | −7.814 | |
| Ligand114 | Machiline | 8 | −7.758 | |
| Ligand093 | Glycyrol | 9 | −7.624 | |
| Ligand198 | salidroside | 2 | −7.275 | |
| Ligand153 | Rutin | 5 | −7.212 | |
| Ligand110 | Licoricone | 8 | −7.124 | |
| Ligand073 | l-SPD | 11 | −7.082 | |
| Ligand026 | Medicarpin | 15 | −7.047 | |
| Ligand104 | Toralactone | 8 | −7.039 | |
| STAT3 | Ligand113 | Dinethylsecologanoside | 8 | −7.394 |
| Ligand066 | Sennoside E | 11 | −8.992 | |
| Ligand185 | 3-[[(2R,3R,5R,6S)-3,5-Dihydroxy-6-(1H-indol-3-yloxy)-4-oxooxan-2-yl]methoxy]-3-oxopropanoic acid | 2 | −7.098 | |
| Ligand116 | Procyanidin B-5,3′-O-gallate | 7 | −7.022 | |
| Ligand173 | CLR | 3 | −7.004 | |
| Ligand175 | Glabrone | 3 | −6.864 | |
| Ligand133 | Dehydroglyasperins C | 6 | −6.755 | |
| Ligand164 | Dehydroglyasperins C | 4 | −6.678 | |
| Ligand139 | (−)-(3R,8S,9R,9aS,10aS)-9-Ethenyl-8-(beta-d-glucopyranosyloxy)-2,3,9,9a,10,10a-hexahydro-5-oxo-5H,8H-pyrano[4,3-d]oxazolo[3,2-a]pyridine-3-carboxylic acid | 6 | −6.625 | |
| Ligand005 | Sennoside D | 20 | −6.624 | |
| TLR4 | Ligand103 | 3-[2′-(5′-Hydroxymethyl) furyl]-1(2H)-isoquinolinone-7-O-BETA-d-glucoside_qt | 8 | −7.729 |
| Ligand177 | Licoisoflavone B | 3 | −7.684 | |
| Ligand039 | 7,2′,4′-Trihydroxy-5-methoxy-3-arylcoumarin | 13 | −7.608 | |
| Ligand035 | Vestitol | 14 | −7.59 | |
| Ligand023 | Kanzonols W | 15 | −7.59 | |
| Ligand087 | 3-(2,4-Dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin | 9 | −7.51 | |
| Ligand098 | Flavidin | 9 | −7.499 | |
| Ligand153 | Flavidin | 5 | −7.497 | |
| Ligand051 | Naringenin | 12 | −7.464 | |
| Ligand135 | Glyasperin F | 6 | −7.365 | |
| AKT1 | Ligand063 | Herbacetin | 12 | −8.529 |
| Ligand198 | Salidroside | 2 | −8.447 | |
| Ligand043 | Phaseolinisoflavan | 13 | −8.327 | |
| Ligand035 | 1,3-Dihydroxy-9-methoxy-6-benzofurano[3,2-c]chromenone | 5 | −8.275 | |
| Ligand023 | Kanzonols W | 15 | −8.275 | |
| Ligand149 | Glyzaglabrin | 5 | −8.206 | |
| Ligand046 | Kaempferol | 13 | −8.115 | |
| Ligand009 | Herbacetin | 18 | −8.115 | |
| ligand177 | Licoisoflavone B | 3 | −8.099 | |
| Ligand191 | Semilicoisoflavone B | 2 | −8.072 |