Table 3.
Molecular docking scores, free binding energies (kcal/mol) and in the bracket glide ligand efficiency (kcal/mol per heavy atom) of key targets and active phytoconstituents.
| Phytoconstituent Name (PubChem ID) | EGFR | STAT3 | SRC | AKT1 | HSP90AA1 |
| Scopolin (439514) | −6.588 (−0.264) | −4.505 (−0.180) | −8.420 (−0.337) | _ | −10.264 (−0.411) |
| Soladulcamaridine (91871142) | −3.365 ( −0.112) | −2.659 (−0.089) | −1.827 (−0.061) | _ | −2.865 (−0.095) |
| Cycloartanol (12760132) | −2.837 (−0.092) | _ | −1.455 (−0.047) | _ | −1.906 (−0.061) |
| Solasodine (442985) | −3.704 (−0.123) | −2.061 (−0.069) | −2.306 (−0.077) | _ | −2.568 (−0.086) |
| Apigenin (5280443) | −7.648 (−0.382) | −5.383 (−0.269) | −9.127 (−0.456) | −3.504 (−0.175) | −8.808 (−0.440) |
| Esculin (5281417) | −9.283 (−0.387) | −4.641 (−0.193) | −7.067 (−0.294) | −7.116 (−0.296) | −10.618 (−0.442) |
| Cholesterol (5997) | −3.574 (−0.128) | _ | −2.079 (−0.074) | _ | −4.643 (−0.166) |
| Esculetin (5281416) | −3.826 (−0.294) | −4.124 (−0.317) | −5.571 (−0.429) | −3.086 (−0.237) | −8.845 (−0.680) |
| Scopoletin (5280460) | −6.210 (−0.444) | −2.788 (−0.199) | −5.792 (−0.414) | −3.891 (−0.278) | −8.317 (−0.594) |
| Cycloartenol (92110) | −2.219 (−0.072) | −1.309 (−0.042) | −1.586 (−0.051) | _ | −4.014 (−0.129) |
| Caffeic acid (689043) | −4.200 (−0.323) | −3.903 (−0.300) | −7.016 (−0.540) | −4.569 (−0.351) | −7.172 (−0.552) |
| Campesterol (173183) | −4.021 (−0.139) | −2.198 (−0.076) | −2.656 (−0.092) | _ | −6.608 (−0.228) |
| Beta-Sitosterol (222284) | −3.850 (−0.128) | _ | −2.872 (−0.096) | _ | −6.621 (−0.221) |
| Stigmasterol (5280794) | −3.873 (−0.129) | _ | −2.950 (−0.098) | _ | −6.595 (−0.220) |
| Sitosteryl glucoside (70699351) | −5.998 (−0.146) | −4.970 (−0.121) | −0.067 (−0.002) | _ | −3.174 (−0.077) |
| Stigmasteryl glucoside (70699355) | −5.316 ( −0.130) | _ | _ | _ | _ |
| Isozeylanone (100947536) | −5.085 ( −0.182) | −3.472 (−0.124) | −5.396 (−0.193) | _ | −10.126 (−0.362) |
| Plumbazeylanone (100947539) | −2.564 (−0.060) | _ | −3.568 (−0.083) | _ | −2.814 (−0.065) |
| Plumbagin (10205) | −6.645 (−0.475) | −3.552 (−0.254) | −6.604 (−0.472) | −3.336 (−0.238) | −7.421 (−0.530) |
| Elliptinone (146680) | −5.731 (−0.205) | −3.283 (−0.117) | −6.358 (−0.227) | _ | −8.926 (−0.319) |
| 3-chloroplumbagin (338719) | −6.096 (−0.406) | −3.132 (−0.209) | −6.390 (−0.426) | _ | −7.556 (−0.504) |
| Zeylanone (5276618) | −5.072 (−0.181) | −4.041 (−0.144) | −3.791 (−0.135) | _ | −8.794 (−0.314) |
| Droserone (442739) | −6.278 (−0.419) | −3.252 (−0.217) | −4.828 (−0.322) | −2.235 (−0.149) | −6.633 (−0.442) |
| Chitranone (633072) | −5.521 (−0.197) | −1.999 (−0.071) | −8.361 (−0.299) | _ | −8.287 (−0.296) |
| Maritinone (633024) | −5.921 (−0.211) | −3.702 (−0.1329) | −3.562 (−0.127) | _ | −9.810 (−0.350) |
| Methylnaphthazarin (271296) | −6.589 (−0.439) | −4.281 (−0.285) | −7.300 (−0.487) | −3.210 (−0.214) | −7.406 (−0.494) |
| D-Glucose (5793) | −6.010 (−0.501) | −5.141 (−0.451) | −7.354 (−0.613) | −4.873 (−0.406) | −5.195 (−0.433) |
| D-Fructose (2723872) | −5.005 (−0.417) | −5.641 (−0.470) | −7.712 (−0.643) | −5.094 (−0.424) | −5.589 (−0.466) |