Molecular docking between naringenin and proteins involved in different mechanisms such as necroptosis, paraptosis, cell invasion, and the cell cycle.
| Protein | Free energy (kcal)/Ki (μM) | Hydrogen bonds | Polar interactions | Hydrophobic interactions | |||
|---|---|---|---|---|---|---|---|
| Atom/Aa | Distance [Å] | Atom/Aa | Distance [Å] | Atom/Aa | Distance [Å] | ||
| TNF-R1 | +9.53/— | — | — | — | — | — | — |
| RIP3 | −6.16/30.73 | O2–Lys158 | 3.42 | O1–Glu71 | 3.13 | C3–Leu75 | 3.79 |
| — | — | O5–Arg96 | 3.72 | C9–Leu75 | 3.54 | ||
| — | — | H3–Arg96 | 3.17 | C13–Leu75 | 3.34 | ||
| — | — | H2–His46 | 3.55 | C15–Leu75 | 3.47 | ||
| — | — | O3–Arg96 | 3.61 | C14–Leu75 | 3.19 | ||
| — | — | H2–Arg96 | 3.17 | C10–Leu75 | 3.55 | ||
| — | — | O4–Arg96 | 3.88 | C4–Leu75 | 3.48 | ||
| — | — | — | — | C5–Leu75 | 3.49 | ||
| — | — | — | — | C7–Leu75 | 3.68 | ||
| — | — | — | — | C1–Leu75 | 3.73 | ||
| — | — | — | — | C6–Leu75 | 3.45 | ||
| — | — | — | — | C8–Leu75 | 3.74 | ||
| — | — | — | — | C11–Leu77 | 3.49 | ||
| — | — | — | — | C12–Leu77 | 3.40 | ||
| MLKL | −4.81/299.59 | — | — | O3–Arg210 | 3.39 | C11–Leu338 | 3.69 |
| — | — | H1–Arg210 | 3.63 | C11–Ala348 | 3.70 | ||
| — | — | O1–Lys230 | 3.43 | C12–Ala348 | 3.54 | ||
| — | — | O4–Glu250 | 3.10 | — | — | ||
| — | — | H2–Glu250 | 2.14 | — | — | ||
| — | — | O1–Asn336 | 3.45 | — | — | ||
| — | — | O2–ASn336 | 3.71 | — | — | ||
| — | — | H3–Glu351 | 2.15 | — | — | ||
| — | — | O5–Glu351 | 2.93 | — | |||
| IGF-R1 | −5.29/132.75 | O4–Ser979 | 2.93 | O1–Lys1003 | 3.52 | C14–Val1033 | 3.39 |
| H2–Ser979 | 2.97 | O2–Asn1110 | 3.42 | C13–Met1049 | 3.89 | ||
| — | — | O3–Asn1110 | 2.72 | C15–Met1049 | 3.33 | ||
| — | — | H1–Asn1110 | 2.21 | C14–Met1049 | 3.31 | ||
| — | — | H1–Asp1123 | 3.85 | C10–Met1049 | 3.88 | ||
| — | — | — | — | C2–Met1112 | 3.27 | ||
| — | — | — | — | C10–Met1112 | 3.67 | ||
| MMP-2 | −8.68/432.76 | — | — | H1–Thr428 | 3.55 | C13–Cys102 | 3.84 |
| — | — | — | — | C15–Cys102 | 3.82 | ||
| — | — | — | C14–Val400 | 3.73 | |||
| — | — | — | C2–Leu420 | 3.61 | |||
| — | — | — | — | C5–Leu420 | 3.47 | ||
| — | — | — | C8–Ala422 | 3.69 | |||
| — | — | — | — | C12–Ala422 | 3.89 | ||
| MMP-9 | −4.56/456.54 | — | — | O4–Asp131 | 3.06 | C11–Met338 | 3.57 |
| — | — | H2–Asp131 | 2.15 | — | — | ||
| — | — | O1–Asp206 | 3.43 | — | — | ||
| — | — | O2–Asp207 | 3.16 | — | — | ||
| — | — | O3–Asp207 | 3.05 | — | — | ||
| — | — | H1–Asp207 | 2.22 | — | — | ||
| E-cadherin | −4.59/432.12 | — | — | O5–Arg68 | 3.15 | C14–Val139 | 3.25 |
| — | — | H3–Arg68 | 3.67 | C8–Ala144 | 3.42 | ||
| — | — | O5–Asp137 | 2.83 | — | — | ||
| — | — | H3–Asp137 | 1.95 | — | — | ||
| N-cadherin | −6.16/30.70 | — | — | O3–Glu89 | 3.53 | C14–Ile4 | 3.69 |
| — | — | H1–Glu89 | 3.56 | C10–Ile4 | 3.43 | ||
| — | — | — | — | C14–Ile4 | 3.89 | ||
| — | — | — | — | C10–Ile24 | 3.69 | ||
| — | — | — | — | C4–Ile92 | 3.51 | ||
| — | — | — | — | C6–Ile92 | 3.46 | ||
| — | — | — | — | C7–Ile92 | 3.61 | ||
| — | — | — | — | C8–Ile92 | 3.33 | ||
| — | — | — | — | C11–Ile92 | 3.79 | ||
| — | — | — | — | C12–Ile92 | 3.72 | ||
| — | — | — | — | C5–Ile92 | 3.78 | ||
| Cyclin B1 | −5.83/53.45 | — | — | O1–Arg68 | 3.42 | C7–Leu17 | 3.81 |
| — | — | O3–Arg135 | 2.51 | C11–Leu17 | 3.57 | ||
| — | — | H1–Arg135 | 3.34 | — | — | ||
| — | — | O4–Asn130 | 3.56 | — | — | ||
| — | — | H2–Asn130 | 3.40 | — | — | ||
| CDK2 | −4.12/955.86 | O1–Thr14 | 2.71 | O5–Tyr15 | 3.67 | — | — |
| O1–Lys129 | 3.07 | H3–His125 | 3.78 | — | — | ||
| — | — | O4–Gln131 | 3.84 | — | — | ||