Table 5.
Molecular docking scores of compounds against oral cancer-associated proteins
| Protein | Compound | Binding energy (kcal/mol) | Inhibition constant | Ligand efficiency | No. of conventional H-bonds | Hydrophobic interaction forming residues | The average distance of H-Bonds (Å) |
|---|---|---|---|---|---|---|---|
| ALIX (PDB ID: 3C3R) | Peniazaphilin B | − 6.19 | 28.99 | − 0.41 | 4(Arg276, Leu326) | Pro331 | 2.6 |
| 15G256α-1 | − 7.81 | 1.9 | − 0.17 | 4(Asp141, Asn255, Lys303, Asp299) |
Leu140 Leu201 Phe4 Phe200 |
2.5 | |
| ES-242-3 | − 7.19 | 5.39 | − 0.16 | 4(Tyr294, Asn255, Lys303, Asp299) | Leu140, Leu201, Phe4, Phe200 | 2.2 | |
|
15G256a-1 TSG101 (PDB ID: 3OBQ) |
Peniazaphilin B | − 6.65 | 13.3 | − 0.44 | 1(Ser143) |
Phe142 Ile170 Pro139 Val161 Tyr68 |
2.0 |
| 15G256α-1 | − 6.94 | 8.2 | − 0.15 | 3(Thr58, Ser94) | Pro71, Met95, Lys36 | 2.9 | |
| ES-242-3 | − 6.35 | 22.01 | − 0.14 | - | Thr92 | - |