Table 1.
Characterization of the selected compounds.
| Compound | Structure | Inhibition Rate % | LibDock Score | -Interaction Energy (kcal/mol) | Natural Resource | Reported Target Name |
|---|---|---|---|---|---|---|
| L-Ascorbic acid |
|
20.2 a | 97.1 | 60.0 | Ginkgo Semen, Herba Patriniae, Corayceps, etc. | Cav3.2 channels [36] |
| 4-Methylumbelliferone |
|
25.6 a | 84.5 | 55.4 | Olibanun | Hyaluronic acid [37] |
| Quinic acid |
|
46.0 a | 99.8 | 52.7 | Boehmeriae Rhizoma Et Radix | - |
| L-Shikimic acid |
|
17.4 a | 94.4 | 52.3 | Anisi Stellati Fructus | - |
| Chelidonic acid |
|
18.5 a | 95.3 | 52.2 | Chelidonium majus L. | NF-κB [38] |
| Gallic acid |
|
28.8 a | 98.6 | 51.6 | Palm leaf rhubarb, eucalyptus urophylla, dogwood, etc. | COX-2 [39] |
| Phosphatidic acid |
|
34.1 b | 99.8 | 57 | Angelicae Sinensis Radix and Panacis Quinquefolii Radix | - |
| Methyl gallate |
|
27.4 b | 95.7 | 54.1 | Paeoniae Radix Alba, Radix Paeoniae Rubra, Canavaliae Semen, etc. | Bacterial [40] |
| 3-O-Ethy-L-ascorbic acid |
|
21.9 b | 93.9 | 52.9 | Hippophae Fructus and Sapindi Mukorossiperic Arpium | Tyrosinase [41] |
| 4-Deoxypyridoxine 5′-phosphate |
|
3.3 b | 93.2 | 55.6 | Hippophae Fructus | Sphingosine 1-phosphate [42] |
| Daphnetin |
|
100 b | 94.8 | 56 | Daphne Korean Nakai | EGFR, PKA, and PKC [43] |
| 3-BP |
|
63.6 ± 2.8 (μM) c | 55.7 | 41 | - | MtICL [20] |
| IA |
|
38.6 ± 0.8 (μM) c | 72.9 | 54 | - | MtICL [21] |
a The final concentration of compounds was 333 μM. b The final concentration of compounds was 500 μg/mL. c IC50.