Table 3.
Molecular Docking Simulations on MMP-8, MMP-9, MMP-13, TGF-Beta Receptor Type 1 Kinase, and Human Tyrosinase-Related Protein 1 to Identify Potential Inhibitory Compounds Within Artocarpus Heterophyllus Extracts
| Prediction Compound | PDB ID: 5H8X | PDB ID: 2OW1 | PDB ID: 2OZR | PDB ID: 6B8Y | PDB ID: 5M8Q |
|---|---|---|---|---|---|
| MMGBSA Binding Energy (kcal/mol) | |||||
| Artocarpin | −5.99 | −9.95 | −10.98 | −9.59 | −6.65 |
| Atocarpesin | −5.89 | −10.74 | −10.69 | −8.77 | −6.54 |
| vanillylidene-acetone | −4.33 | −6.75 | −7.30 | −5.82 | −5.10 |
| (2s)-2-[(4-{1-hydroxy-3-imino | −10.40 | −10.91 | −10.00 | −8.05 | −7.05 |
| 2s)-3-{[2-(4-hydroxyphenyl)acetyl]oxy} | −8.24 | −6.27 | −8.28 | −5.29 | −5.25 |
| 2-{[3-(4-hydroxyphenyl)prop | −11.00 | −6.51 | −8.52 | −5.30 | −4.52 |
| Cintramide | −4.88 | −6.78 | −7.01 | −6.05 | −4.99 |
| Artocarpanone-3 | −5.54 | −9.88 | −9.08 | −9.14 | −6.05 |
| Licoflavone C-1 | −5.51 | −9.22 | −10.62 | −8.05 | −6.39 |
| ethyl-felurate-9 | −4.46 | −6.80 | −7.23 | −5.92 | −5.15 |
| Cycloaltilisin 7 (6) | −6.79 | −10.81 | −11.19 | −10.44 | −8.19 |
| 3,4,5-trimethoxy-cinnamic-acid | −8.07 | −5.57 | −7.98 | −5.38 | −4.55 |
| 3-[4-(acetyloxy)phenyl]-7-methoxy | −6.39 | −10.23 | −10.22 | −9.09 | −7.27 |
| 2{[1,3-dihydroxy-1(4-hydroxy-3-methoxy | −3.52 | −6.99 | −7.27 | −4.69 | −3.58 |
| Asterric acid | −8.10 | −5.44 | −7.15 | −5.89 | −4.69 |
| [7-hydroxy-4-oxo-2-(2-oxopropyl)-2,3-dihydro-1-benzopyran-5-yl]acetic acid | −8.89 | −7.71 | −9.06 | −6.75 | −5.76 |
| 5,7-dihydroxy-2-(2-hydroxy-4,6-dimethoxyphenyl)-2,3-dihydro-1-benzopyran-4-one | −5.13 | −8.81 | −8.77 | −8.57 | −6.08 |
| 7-(2-hydroxyethoxy)-6-methoxychromen-2-one | −4.88 | −7.36 | −8.13 | −5.92 | −5.84 |
| (6r)-9,11-dihydroxy-2,3,6-trimethoxy-8-(3-methylbut-2-en-1-yl)-6h-5,7-dioxatetraphen-12-one | −6.11 | −8.20 | −10.06 | −8.03 | −6.27 |
| Sitosterol | −6.72 | −12.36 | −13.00 | −9.94 | −8.06 |