Table 1.
Analysis of ligand-receptor interactions of the docked compounds towards two proteins VEGFR2 (PDB = 3U6J), and Topoisomerase IIα (PDB = 1ZXM) using AutoDock Vina *.
| Tested Targets | VEGFR2 (PDB = 3U6J) a |
Topoisomerase IIα (PDB = 1ZXM) b |
|
|---|---|---|---|
| Compounds | |||
| Co-crystallized ligand (key interactions) | 3 HB with Asp 1064, Cys 919 and Lys 868 | 1 HB with Ser 149 | |
| 4a | - | 1 HB with Ser 149 | |
| 4b | 1HB with Lys 868 | - | |
| 4c | 1HB with Asp 1046 | - | |
| 4d | 3 HB with Tyr 916, Lys 868, and Asp 1046 | 1 HB with Ser 149 | |
| 4e | 1HB with Cys 919 | - | |
| 4f | Arene-cation with Lys 868 | 1 HB with Asn 150 | |
| 4g | 3HB with Tyr 916, Lys 868 and Asp 1046 | 2 HB with Ser 149 and Asn 91 | |
| 4h | 2 HB with Lys 868 and Cys 916 | - | |
| 4i | 2HB with Lys 868 and Cys 919 | 1 HB with Ser 149 | |
| 4j | 2HB with Thr 916 and Lys 868 | 1 HB with Ser 149 and Arene-cation with Arg 98 | |
| 4k | 1 HB with Asp 1046 and Arene-cation with Lys 868 | 3HB with Ser 149, Thr 215 and Asn 120 | |
| 4l | 1HB with Asp 1046 | 2 HB with Ser 149 and Asn 150 | |
| 5c | 2HB with Cys 919 and Lys 868 | - | |
| 5e | - | 2 HB with Asn 150 and Lys 168 | |
| 5i | 2HB with Thr 916 and Cys 919 | 1 HB with Ala 167 | |
| 6a | 2HB with Thr 916 and Asp 1046 | 1 HB with Ser 149 | |
| 6b | 1 HB with Cys 919 | - | |
| 6c | 1 HB with Cys 919 | 2 HB with Arg 98 and Ser 149 | |
| 7a | - | - | |
| 7b | 1HB with Asp 1046 | 2 HB with Ser 149 and Asn 120 | |
| 7c | - | 1 HB with Lys 157 and arene-cation Arg 98 | |
| 8a | Arene-cation Lys 868 | arene-cation Arg 98 and Lys 157 | |
| 8b | Arene-cation Lys 868 | 1 HB with Ser 149 | |
| 8c | 1 HB with Lys 920 | - | |
* Docking calculation using AutoDock Vina software was validated by self-docking step that fulfil RMSD lower than 2. a Binding energy of the docked compounds towards VEGFR2 protein from −9.36 to −24.64 Kcal/mol, and b Binding energy of the docked compounds towards topoisomerase IIα protein from −7.64 to −29.46 Kcal/mol.