Table 2 Molecular docking parameters of amide-based monomeric and dimeric pyridinium bromides 1–6 with B-Raf kinase inhibitor.
From: Solid-phase synthesis and cytotoxic evaluation of novel pyridinium bromides
Compd | Docking score Kcal mol−1 | Active sites with a mode of interaction | ||
|---|---|---|---|---|
H-bond | Π–π stacking | Hydrophobic contacts(Cutoff at 4 Å) | ||
1 | − 3.789 | THR 589 | – | VAL 511, TRP 531, CYS 532 |
2 | − 4.582 | GLU A 533 | – | VAL 471, PHE 468, LEU 514, PHE 583, ILE 463, CYS 532, TRP 531 |
3 | − 5.387 | GLY 534 | – | ILE 463, VAL 471, LEU 514, ALA 481, PHE 583, ILE 527, TRP 531, CYS 532 |
4 | − 4.205 | GLU 533, THR 589 | – | TRP 531, VAL 511 |
5 | − 3.652 | HIE 585, ASP 555 | ARG 562 | VAL 511, TRP 531, ILE 556, LEU 584, PHE 548 |
6 | − 3.499 | THR 589 | ARG 562 | ILE 556, TRP 531, VAL 511 |
