Table 2.
Report of predicated interactions of MCF-7 cell line docking confirmations and docking scores.
| S. No | Bonding interaction | Interacting amino acid residue | Bond type with | Bond distance (Aͦ) | Binding affinity (Kcal/mol) |
|---|---|---|---|---|---|
| 2b | Hydrogen bonding C–H bonding Pi-Anion Alkyl pi-alkyl |
LYS:91 LYS:90 GLU:40 LYS:15 PHE:86 |
NH CH2N C6H6 Cl CH3 |
2.40 3.48 3.90, 4.23 3.81 4.26 |
-7.5 |
| 2d | Pi-Anion pi-sigma, Alkyl pi-alkyl |
GLU:94 LEU:102, LEU:14 ARG:106, LEU:102, LEU:14 TRP: 10 |
C6H6 C6H6 CH3, C(CH3)3 CH3 |
3.69 3.77, 3.83 3.54, 4.69, 4.84 5.29 |
-7.1 |
| 2e | C–H bonding Pi-Anion Pi-sigma Alkyl pi-alkyl |
GLU:100, VAL:89 GLU:100 GLU:100 VAL:89, LYS:90, LYS:91 LYS:90 |
CH2N, Cl C6H6 C6H6 C6H6, CH3, Cl C6H3 |
3.64, 3.14 3.81 3.86 3.42, 4.02, 3.99, 5.39 |
-6.3 |
| 2g | C–H bond pi-alkyl | VAL:89 LEU:14, LYS:15 |
OCH3 C6H6 |
3.48 5.08, 3.92 |
-6.4 |
| 2h | Pi-Anion pi-sigma, Alkyl pi-alkyl |
ASP:16 LEU:14 LYS:15 LEU:6, LEU:14 |
C6H6 C6H6 C6H12 C6H6 |
3.70 3.79 4.66 5.27, 5.25 |
-6.8 |
| Cisplatin | C–H bonding | PHE:13 | NH | 1.98 | -3.1 |