TABLE 4.
Molecular docking results in the lowest binding energy.
| Ligand | Proteins | Residues | Hydrogen bonds | Affinity (kcal/mol) | RMSD | Dist from best mode | |
|---|---|---|---|---|---|---|---|
| rmsd 1.b | rmsd u.b | ||||||
| beta-sitosterol | EGFR | PRO914,SER912,TRP880,GLU906,ARG803,LEU799,LYS913,ARG841,CYS797,GLY719,NO31105,SER720,VAL726 | ASP855(2.91Å),LYS745(3.18Å) | −8.2 | 1.442 | 0.000 | 0.000 |
| Tetrahydroalstonine | EGFR | ASP761,ALA859,GLU762,GLU758,LEU858,KY91102,PHE723 | — | −8.8 | 0.001 | 0.000 | 0.000 |
| Tetrahydroalstonine | TP53 | ARG158,ASP208,LEU206,MET160,ILE254,PRO98 | PRO98 (3.22Å),THR256 (2.81Å) | −8.4 | 0.000 | 0.000 | 0.000 |
| alisol,b,23-acetate | EGFR | ASP800,GLY719,SER720,LEU718,EDO1104,VAL726,LEU844,CYS797,ASP855,LEU799 | ARG803 (3.33Å,3.00Å,2.84Å),ARG841 (3.19Å) | −8.2 | 1.423 | 0.000 | 0.000 |
| Alisol B | EGFR | PHE723,ALA722,GLY721,NO31105,ARG841,ASP855,SER720,GLY719,CYS797,LEU844,VAL726,EDO1104,LEU718 | — | −8.9 | 1.124 | 0.000 | 0.000 |