Table 4.
Docking score of detected polyphenolics and their isomers against HDAC6 and PDK3 enzymes.
| No. | Compound Name | HDAC6 | PDK3 | ||
|---|---|---|---|---|---|
| Score (kcal/mol) |
RMSD Refine (Å) |
Score (kcal/mol) |
RMSD Refine (Å) |
||
| 6 | 3-O-Caffeolyquinic acid | −10.7626 | 1.40 | −13.1642 | 1.59 |
| 7 | 4-O-Caffeolyquinic acid | −16.1666 | 1.09 | −17.3380 | 1.26 |
| 8 | Coumaroyl-5-β-glucose | −9.1090 | 1.22 | −14.4638 | 0.97 |
| 9 | 5-O-Caffeolyquinic acid | −11.5285 | 1.77 | −14.4531 | 1.44 |
| 10 | Procyanidin Bl | −8.8345 | 2.19 | −15.8844 | 1.85 |
| 10a | Procyanidin B2 | −9.5399 | 1.93 | −17.5420 | 1.73 |
| 10b | Procyanidin B3 | −10.7608 | 1.26 | −17.4908 | 1.81 |
| 10c | Procyanidin B4 | −13.3266 | 2.04 | −16.6954 | 1.55 |
| 10d | Procyanidin B5 | −9.8460 | 2.31 | −23.9701 | 1.45 |
| 10e | Procyanidin B6 | −12.0986 | 1.64 | −19.2123 | 1.27 |
| 10f | Procyanidin B8 | −9.9105 | 1.38 | −18.6158 | 2.19 |
| 11 | Procyanidin C2 | −10.8164 | 2.61 | −24.2314 | 2.23 |
| 13 | Caffeic acid 3-glucoside | −17.0231 | 1.23 | −17.1953 | 1.15 |
| 14 | Catechin 3-O-β-D-glucopyranoside | −19.2377 | 2.56 | −15.7921 | 1.40 |
| 14a | Catechin 5-O-β-D-glucopyranoside | −15.7346 | 1.57 | −15.8820 | 1.62 |
| 14b | Catechin 7-O-β-D-glucopyranoside | −20.8137 | 1.38 | −21.3350 | 1.86 |
| 15 | 4-O-p-Coumaroylshikimic acid | −14.0624 | 0.89 | −14.3744 | 1.29 |
| 16 | Epicatechin 3-O-β-D-glucopyranoside | −23.6583 | 1.70 | −19.5019 | 1.39 |
| 16a | Epicatechin 6-C-glucoside | −15.2686 | 1.80 | −14.3566 | 1.26 |
| 16b | Epicatechin 8-C-glucoside | −7.8402 | 2.12 | −17.8381 | 1.60 |
| 16c | Epicatechin-3′-O-glucoside | −17.6491 | 1.42 | −14.1809 | 1.87 |
| 17 | Catechin | −10.1261 | 0.93 | −15.4482 | 0.83 |
| 17a | Epicatechin | −7.3314 | 1.64 | −14.7507 | 0.97 |
| 26 | Myricetin-3-O-xyloside | −9.5913 | 1.23 | −22.7275 | 1.36 |
| 27 | Quercetin | −12.8749 | 0.86 | −14.3401 | 1.29 |
| 29 | 1,4-Dicaffeoylquinic acid | −12.3875 | 1.16 | −18.8016 | 1.35 |
| 33 | Epigallocatechin-(4-β-6)-(+)-catechin | −11.4416 | 2.09 | −16.0503 | 1.89 |
| 33a | Epigallocatechin-(4-β-8)-catechin | −9.4011 | 1.35 | −19.7638 | 1.97 |
| 33b | Epicatechin (4 β.8) epigallocatechin | −9.1194 | 1.82 | −19.5053 | 1.61 |
| 33c | Catechin-(4α-8)-(-)-epigallocatechin | −12.9583 | 1.26 | −18.4410 | 1.08 |
| 35 | Syringic acid | −6.8037 | 2.86 | −10.8198 | 0.88 |
| 37 | Feruloyl-O-sinapoylquinic acid | −12.1606 | 1.41 | −17.0816 | 1.20 |
| 50 | 4″-Methyl-3-O-epigallocatechin gallate | −18.0349 | 0.97 | −17.8967 | 1.88 |
| 54 | Dimethoxycinnamoyl-O-caffeoylquinic acid | −8.1889 | 1.64 | −12.5443 | 1.88 |
| 74 | 3-Caffeoylshikimic acid | −14.4907 | 1.57 | −15.3836 | 1.40 |
| 75 | Dimethoxycinnamoylquinic acid | −14.6326 | 1.68 | −11.3988 | 1.69 |
| 77 | 5-p-Coumaroylquinic acid | −11.3266 | 1.65 | −16.5329 | 1.24 |
| 99 | Hyperoside | −9.9397 | 1.43 | −20.6101 | 1.49 |
| 100 | Isoquercetin | −10.0772 | 1.48 | −14.7778 | 1.47 |