Table 10.
Molecular docking interaction analysis of the top five selected compounds of VM with human tissue plasminogen activator.
| 1A5H | |||||
|---|---|---|---|---|---|
| Compounds | Docking Score (kcal/mol) | Hydrogen bond interactions | 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) |
| Cyclokievitone | −8.3 | Gly193, Gly216 | Arg174 | Tyr99, Trp215 | Gln192 |
| Cyclokievitone Hydrate | −8.3 | Gly216 | Arg174 | Tyr99, Trp215 | – |
| Aureol | −8.4 | Asp189, Ala190, Gln192, Ser195 | Ala190 | Cys191, Trp215 | – |
| 2′-Hydroxygenistein | −8.0 | Asp189, Gly193, Ser194 | Ala190 | Cys191, Trp215 | – |
| 2′-Hydroxydaidzein | −8.0 | Ser195, Gly216 | Ala190 | Cys191, Trp215 | – |
| Standard (co-crystallized ligand) | −9.0 | Asp97, Thr98, Thr175, Ser214 | Arg174 | Tyr99, Cys191, Trp215 | – |
Bold text indicates the best docking score.