Table 2.
Plant name, docking scores of each herbal active with GP63, FPPS, and NMT proteins.
| Protein name | Compound | Molecular formula | IUPAC Name | Herb name | Docking score (kcal/mol) |
|---|---|---|---|---|---|
| Withaperuvin D | C28H40O9 | (1S,3R,4R,7S,8S,nS,12R,15R,16S,17R)-7-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one | Plantago psyllium | -9.2 | |
| Lagerstannin A | C34H24O23 | (10R,11S)-11-[(10R,nR)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13- dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18- hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7|octadeca-1(18),2,4,6,14,16- hexaene-10-carboxylic acid | Punica granatum | -9.2 | |
| GP63 | Physagulin D | C34H52O10 | (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one | Withania somnífera | -9.1 |
| Luteolin 7-O-(6''-malonylglucoside) | C24H22O14 | 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid | Chrysanthemum morifolium | -9.0 | |
| Amentoflavone | C30H18O10 | 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | Hypericum perforatum, Trifolium pratense, Rosa canina, Glycyrrhiza glabra, Rhus coriaria | -8.6 | |
| Strictinin | C27H22O18 | [(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate | Juglans regia | -10.1 | |
| cucurbitacin I 2-O-beta-D-glucopyranoside | C36H52O12 | (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione | Citrullus colocynthis | -9.7 | |
| FPPS | Corilagin | C27H24O18 | [(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate | Terminalia chebula | -9.6 |
| Amentoflavone | C30H18O10 | 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | Hypericum perforatum, Trifolium pratense, Rosa canina, Glycyrrhiza glabra, Rhus coriaria | -9.6 | |
| Hinokiflavone | C30H18O10 | 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | Rhus coriaria | -9.5 | |
| luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide] | C27H26O18 | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5 -dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid | Verbena officinalis | -9.5 | |
| Eriocitrin | C27H32O15 | (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one | Ziziphus jujuba, Citrus Bergamia Risso | -9.4 | |
| Isorhoifolin | C27H30O14 | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one | Chrysanthemum morifolium, Rosmarinus officinalis | -9.4 | |
| Procyanidin B2 | C30H26O12 | (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol | Tilia cordata, Rheum ribes | -9.2 | |
| Silymarin | C25H22O10 | 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one | Ephedra alata | -9.2 | |
| 3,4,5-tricaffeoylquinic acid | C34H30O15 | (3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid | Chrysanthemum morifolium | -9.2 | |
| pelargonidin 3-O-rutinoside betaine | C27H30O14 | 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-one | Cornus mas | -9.1 | |
| Chelidimerine | C43H32N2O9 | 1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacydo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-odaen-23-yl]-3-(24-methyl-5,7,18,20-tetraoxa-24-azahexacydo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one | Chelidonium majus | -14.1 | |
| Friedelin | C30H50O | (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one | Albizia lebbeck, Cassia fistula | -12.7 | |
| NMT | Hypericin | C30H16O8 | 9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacydo[13.11.1.12,10.03,8.04,25.019,27.021,26.014-28]odacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione | Hypericum perforatum | -12.5 |
| Pseudohypericin | C30H16O9 | 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacydo[13.11.1.12,10.03,8.04,25.019,27.021,26.014-28]odacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione | Hypericum perforatum | -11.7 | |
| Bismahanine | C46H48N2O4 | 10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol | Murraya koenigii | -11.7 | |
| Eucalbanin A | C48H30O30 | [(10R,11S,12R,15R)-3A5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]benzoate | Juglans regia | -11.6 | |
| Amentoflavone | C30H18O10 | 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | Hypericum perforatum, Trifolium pratense, Rosa canina, Glycyrrhiza glabra, Rhus coriaria | -11.6 | |
| Protohypericin | C30H18O8 | 9,11,13,16,18,20-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione | Hypericum perforatum | -11.5 | |
| Dioscin | C45H72O16 | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7A13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol | Tribulus terrestris | -11.5 | |
| 3,8'-Biapigenin | C30H18O10 | 8 -[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | Hypericum perforatum | -11.4 | |
| Naphthalene, 2-(1-adamantyl)-7-(2-adamantyl)- | C30H36 | 1-[7-(2-adamantyl)naphthalen-2-yl]adamantane | Lawsonia inermis | -11.3 | |
| Fern-7-ene | C30H50 | (3R,3aR,5aS,7aS,11aS,11bR,13aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene | Adiantum capillus-veneris | -11.2 | |
| Chebulinic acid | C41H32O27 | 2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid | Terminalia chebula | -11.2 |
GP63, Glycoprotein 63; FPPS, famesyl diphosphate synthase; NMT, N-myristoyltransferase.