Table 2.
Docking scores of all synthesised compounds (15a–r) in the catalytic binding pocket of tankyrase and PI3K receptor in colorectal cancer (PDB IDs: 4OA7 and 3L54).
| S. No. | Compound | Xp G Score (kcal/mol) 4OA7 | Interactions of Tankyrase1 in Complex with IWR1 at the Ligand Binding Site 4OA7 | Xp G Score (kcal/mol) 3L54 | Interactions of Pi3K Gamma at the Ligand Binding Site 3L54 |
|---|---|---|---|---|---|
| 1 | 15a | −8.021 | π-π: PHE 1188, HIE 1201 | −5.635 | π-π: TYR 867 π-Cation: LYS 890, LYS 802 |
| 2 | 15b | −6.399 | π-π: PHE 1208, TYR 1203, TYR 1224 | −4.279 | π-π: TRP 812, TYR 867 π-π-Cation: LYS 890 |
| 3 | 15c | −6.258 | π H-Bond: TYR 1203 π-π: PHE 1208, TYR 1224 Halogen bond: GLY 1185 |
−5.845 | π-π: TRP 812 π-Cation: LYS 890 |
| 4 | 15d | −9.269 | H-Bond: GLY 1196 π-π: HIE 1201 |
−4.776 | π-π: TYR 867 |
| 5 | 15e | −5.396 | π-π: HIE 1201, TYR 1213, TYR 1224 | −4.262 | π-π: TYR 867 |
| 6 | 15f | −5.396 | H-Bond: LYS 1195 π-π: PHE 1188, HIE 1201 |
−4.96 | π-π: TRP 812, TYR 867 π-Cation: LYS 890 |
| 7 | 15g | −6.386 | π-π: PHE 1188, HIE 1201, TYR 1203 Halogen bond: LYS 1195 |
−5.694 | H-Bond: VAL 882, LYS 890 π-π: TRP 812 π-Cation: LYS 890, LYS 802 |
| 8 | 15h | −8.919 | H-Bond: GLY 1196 π-π: HIE 1201, TYR 1213 |
−3.213 | π-π: TRP 812 π-Cation: LYS 802 |
| 9 | 15i | −4.509 | H-Bond: TYR 1203 π-π: HIE 1201, PHE 1188, TYR 1224 |
−5.363 | π-π: TYR 867, TRP 812 π-Cation: LYS 890 |
| 10 | 15j | −9.128 | H-Bond: TYR 1203 π-π: PHE 1208 |
−3.829 | π-π: TYR 867, TRP 812 |
| 11 | 15k | −4.960 | H-Bond: TYR 1203 π-π: PHE 1208 |
−6.257 | π-π: TYR 867 H-Bond: LYS 890 π-Cation: LYS 890, LYS 802 |
| 12 | 15l | −9.12 | H-Bond: ASN 1190 π-π: PHE 1188, HIE 1201 |
−5.63 | H-Bond: ASP 950 π-Cation: LYS 890 |
| 13 | 15m | −8.633 | π-π: PHE 1188, TYR 1224 | −6.907 | π-π: TYR 867 π-Cation: LYS 890 |
| 14 | 15n | −9.724 | H-Bond: GLY 1196, TYR 1203 π-π: HIE 1201, TYR 1203, TYR 1224 |
−5.768 | H-Bond: TYR 867 π-π: TRP 812 |
| 15 | 15o | −9.614 | H-Bond: ASP 1198, TYR 1203 π-π: HID 1201 |
−6.833 | π-π: TYR 867 |
| 16 | 15p | −8.643 | H-Bond: GLY 1196, TYR 1203 π-π: HIE 1201, TYR 1203, TYR 1213 |
−6.085 | H-Bond: VAL 882 π-π: TYR 867, TRP 812 |
| 17 | 15q | −6.243 | H-Bond: TYR 1203 π-π: HIE 1201, PHE 1188, TYR 1224 |
−4.271 | H-Bond: VAL 882 π-π: TYR 867 π-Cation: LYS 890 |
| 18 | 15r | −9.223 | π-π: HID 1201, TYR 1203, TYR 1224 | −6.196 | H-Bond: LYS 833 π-π: TYR 867 |