Table 6. Docking simulation results of 4 compounds with docking score energy and interaction with amino acids against VEGFA protein.
| Compound Name | Docking energy (kcal.mol-1) | Hydrogen Bond Ligand atom-Amino Acid Distance (A) | Hydrophobic Bond Interaction-Amino Acid Distance(A) |
|---|---|---|---|
| Bevacizumab (Control) | -5.5 | Y:ARG133:HH11 (2.31056) | Y:TYR139 (3.80127) |
| Y: LYS217:HN (2.29829) | V: LYS16 (4.51013) | ||
| Y:TYR139:OH (2.3838) | V:MET18 (5.29144) | ||
| Y:LEU215:O (2.6249) | V:MET18 (4.84131) | ||
| Y: TYR139 (4.87068) | |||
| Y: LYS217 (4.78722) | |||
| Coumestrol | -8 | W: GLU64:HN (2.10073) | W: GLU64:OE2 (4.70255) |
| W: ASP63:HA (2.67885) | W: GLU64:OE2 (4.81957) | ||
| X:THR226:HA (2.96673) | V:ILE46 (3.85383) | ||
| V:PHE47:HN (2.86934) | V:ILE46 (3.62054) | ||
| V: ILE46 (5.07809) | |||
| V: ILE46 (4.35264) | |||
| Galangin | -8.1 | V: CYS61:HN (1.98732) | V: GLU64:OE1 (4.51529) |
| V: CYS68:HN (2.11427) | |||
| V: CYS60:HA (2.50449) | |||
| V: GLU67:HA (2.53521) | |||
| W: SER50:HG (2.86959) | |||
| Quercitin | -7.9 | W:ASN62:O (2.9349) | W:ASP63:OD1 (3.75656) |
| V:ASP34:OD2 (1.99649) | V:ILE46 (1.99649) | ||
| V:TYR45:O (4.98128) | V:ILE46 (4.98128) | ||
| V:PHE36:HN (3.19653) | |||
| V: SER50:HG (2.56624) | |||
| V: SER50:HB1 (4.77306) | |||
| V: PHE47:HN (2.9349) | |||
| W: GLU64:HN (2.73851) | |||
| Sesamin | -8.3 | V: CYS61:HN (2.47451) | V: GLU64:OE1 (4.20541) |
| V:GLY59:O (2.54908) | C- W:ILE46 (4.22532) | ||
| V:CYS57:O (2.9038) | C- V:CYS68 (4.53856) | ||
| V:CYS68:O (2.9161) | V:CYS68 (4.92696) | ||
| V: CYS57:O (3.08045) | |||
| V: CYS68:HN (2.9202) | |||
| W: SER50:HG (2.63393) |