Table 3.
Molecular docking between active compounds and core targets.
| Protein | UniProt ID | Ligand | MOL ID | Binding energy (kcal/mol) | Amino acid residues |
|---|---|---|---|---|---|
| BCL2(6O0M) | P10415 | Berberine | MOL001454 | −8.1 | Asp111, Phe112, Glu114, Met115, Val156 |
| BCL2(6O0M) | P10415 | β-sitosterol | MOL000358 | −7.57 | Phe112, Met115, Leu137 |
| BCL2(6O0M) | P10415 | β-carotene | MOL002773 | −7.14 | Leu104, Tyr108, Phe112, Met115, Leu119, Val133, Leu137, Ala149 |
| BCL2(6O0M) | P10415 | Baicalein | MOL002714 | −6.13 a | Asp111, Phe112, Glu114, Met115, Ala149 |
| EGFR(8A27) | P00533 | Baicalein | MOL002714 | −6.59 | Lys745, Met766, Cys775, Leu777, Leu788, Asp855, Phe856, Leu858 |
| EGFR(8A27) | P00533 | Berberine | MOL001454 | −6.23 | Lys806, Asp807, Phe910 |
| EGFR(8A27) | P00533 | Lignan | MOL002695 | −4.13 a | Leu799, Trp880, Arg841, Val876, Ile878, Lys879, Pro941, Ala920 |
| NFKB1(1SVC) | P19838 | Hederagenin | MOL000296 | −5.43 | His108, Gly169, His173, Pro174 |
| NFKB1(1SVC) | P19838 | Baicalein | MOL002714 | −5.32 a | Lys147, Val150, Lys206, Met208 |
| CTNNB1(3SLA) | P35222 | β-carotene | MOL002773 | −5.85 a | Ile153, Pro154, Lys158, Arg190 |
a
The molecular docking mode of the lowest absolute values of binding energy of every target is shown in figures.