Table 4.
Predicted binding free energy values (ΔGbin kcal/mol) for the docking of naphthoquinones with proteins overexpressed in cancer.
| NafoQ | ERK2 | MEK1 | TPK-JAK | DHFR | TXNRD1 | COX-2 | NOX4 | CYP26A1 | N avge. |
|---|---|---|---|---|---|---|---|---|---|
| 9 | −8.3 | −8.7 | −7.9 | −9.4 | −8.0 | −9.4 | −9.1 | −8.2 | −8.63 |
| 10 | −8.4 | −9.0 | −8.5 | −9.6 | −9.0 | −9.6 | −9.3 | −8.5 | −8.99 |
| 11 | −8.5 | −9.0 | −8.4 | −9.7 | −7.9 | −8.8 | −8.9 | −8.5 | −8.71 |
| 12 | −8.5 | −9.2 | −7.6 | −7.8 | −7.8 | −9.0 | −8.8 | −8.1 | −8.35 |
| 13 | −8.2 | −9.4 | −8.4 | −7.8 | −7.6 | −9.5 | −9.1 | −8.6 | −8.58 |
| 14 | −8.3 | −8.7 | −8.3 | −7.9 | −7.5 | −8.7 | −8.9 | −8.3 | −8.33 |
| 15 | −8.3 | −9.0 | −8.6 | −9.1 | −7.3 | −9.0 | −8.8 | −8.2 | −8.54 |
| 16 | −8.4 | −8.8 | −9.1 | −9.1 | −7.2 | −9.5 | −8.7 | −8.1 | −8.61 |
| P avge. | −8.36 | −8.98 | −8.35 | −8.80 | −7.79 | −9.19 | −8.95 | −8.31 |
Proteins with their respective (PDB) entries: ERK2: extracellular signal-regulated kinase 2 (2OJG); MEK1: MAPK/ERK kinase (4AN3); TPK-JAK: tyrosine-protein kinase–Janus kinase (4EHZ); DHFR: dihydrofolate reductase (1DLS); TXNRD1: thioredoxin reductase 1 cytoplasmic (2ZZ0); COX-2: cyclooxygenase-2 (3LN1); NOX4: NADPH oxidase; CYP26A: cytochrome P450 26A1. N avge.: naphthoquinones average, mean of the DGbin values of each compound with all proteins shown; best three NafoQs are highlighted in pink and pale pink colors. P avge.: Protein average, mean of the DGbin values for the interactions of each protein with all the NIQs; the three proteins with the highest global naphthoquinones affinity means are highlighted on green and pale-green colors.