Table 3 Virtual docking of ten bioactive compounds of GEB and CRC targets
NO | Name | The number of Hydrogen bond | Amino acid residue | Structure | Target | Binding Energy (kcal·mol−1) |
|---|---|---|---|---|---|---|
21 | Gelegamine E | 1 | LYS`745 |
| EGFR | −8.0 |
4 | ARG`870 | PIK3CD | −5.3 | |||
1 | ASP`86 | CDK2 | −7.7 | |||
2 | ARG`59 | CCND1 | −6.8 | |||
31 | Gelsesyringalidine | 4 | ARG`870/GLU`873/SER`878 |
| PIK3CD | −2.9 |
2 | ASP`86/LYS`89 | CDK2 | −10.1 | |||
5 | LYS`131/MET`125/TYR`53 | MAPK3 | −9.5 | |||
43 | Humantenine | NA | NA |
| EGFR | −8.3 |
1 | LYS`89 | CDK2 | −5.7 | |||
19 | 19α-Hydroxygelsamydine | 1 | ER`720 |
| EGFR | −9.5 |
2 | TYR`53/GLU`50 | MAPK3 | −9.7 | |||
5 | Gelsedine | 3 | ARG`59/LYS`114 |
| CCND1 | −6.7 |
6 | 19 - Z- akuammidine | 1 | ARG`52 |
| CCND1 | − 6.6 |
23 | Gelegamine B | 4 | ARG`870 |
| PIK3CD | −6.3 |
46 | Tabersonine | 1 | LYS`131 |
| MAPK3 | −9.2 |
36 | Koumine | NA | NA |
| AR | −9.0 |
1 | SER`170 | MAPK3 | −7.9 | |||
37 | Gelsemine | 1 | CYS`797 |
| EGFR | −8.2 |
