Table 2.
Molecular docking scores and bonds of the key active phytochemicals against TLR-4 and NF-κB.
| Phytochemicals | TLR-4 | NF-κB | ||
|---|---|---|---|---|
| Docking score (kcal/Mol) | Protein residues of hydrogen bond | Docking score (kcal/Mol) | Protein residues of hydrogen bond | |
| Licochalcone A | −3.89 | PRO-145, SER-123, GLN-99 | −5.5 | ASP-92, ASP-291 |
| Quercetin | −5.28 | ASN-137, ASN-143 | −4.86 | GLU-302, RG-275 |
| Isorhamnetin | −5.65 | ILE-48, SER-273, GLY-70 | −3.86 | ILE-196, ARG-267 |
| Kaempferol | −5.67 | SER-240, LYS-239 | −5.66 | LYS-301, ASP-293, ASP-92 |
| Morusin | −6.63 | GLY-124, SER-123 | −4.76 | THR-322 |
| Lupeol | −7.03 | THR-235 | −8.19 | ARG-263 |
| Pinocembrin | −5.84 | LUE-204, PRO-202, MET-201, HIS-199 | −5.79 | GLU-193, LEU-280, GLU-282 |
| Beta-sitosterol | −5.74 | SER-73 | −5.89 | / |
| Oleanolic acid | −5.28 | / | −8.52 | LYS-301 |