Table 9.
Molecular docking interaction analysis of the top five selected compounds of VM with tubulin.
| 1SA0 | |||||
|---|---|---|---|---|---|
| Compounds | Docking Score (kcal/mol) | Hydrogen bondinteractions | Hydrophobic Bonds (Pi-alkyl/Alkyl interaction) | Hydrophobic Bonds (Pi-Pi/Pi-sigma/Pi-cation/Pi-anion/Amide-Pi interaction) | Hydrophobic Bonds (Pi-sulfur/carbon-hydrogen interaction) |
| Dalbergioidin | −7.6 | Asn258 | Cys241, Leu248, Lys254, Ala316, Ala354 | – | – |
| Stigmasterol | −7.8 | – | Cys241, Leu248, Ala250, Lys254, Leu255, Ala316, Ala354 | – | – |
| 2′-Hydroxydihydrodaidzein | −8.2 | Asn258 | Cys241, Leu248, Lys254, Ala316, Ala354 | – | – |
| 2′-Hydroxygenistein | −8.3 | Ala250, Val315 | Leu248, Lys254, Met259, Ala316, Lys352 | – | – |
| Aureol | −7.6 | Asn249, Asn258 | Leu248, Ala250, Lys254, Met259, Ala316, Lys352 | – | – |
| Standard (co-crystallized ligand) | −6.6 | Cys241, Ala250 | Ala316, Lys352, Ala354 | Leu248 | Thr353 |
Bold text indicates the best docking score.