Table 5 Docking score and intermolecular interactions of monomethyl fumarate and Co crystal ligands with BDNF (PDB ID 1B8M), TRKB (PDB ID 4AT3), DOPAMINE (PDB ID 6CM4) from PLIP.
Sr No. | Target and complex name | Binding Energy kcal/mol | Type of residue | Residue ID | Distance Å |
|---|---|---|---|---|---|
1 | BDNF 1B8M_SAKURANETIN | −10.704 | Hydrophobic Interactions | VAL42A | 3.65 |
PHE56B | 3.44 | ||||
VAL87A | 3.59 | ||||
VAL97B | 3.43 | ||||
ARG98B | 3.73 | ||||
ARG98B | 3.7 | ||||
TRP100A | 3.43 | ||||
Hydrogen Bonds | LYS50A | 2.73 | |||
TYR55B | 3.21 | ||||
TYR55B | 2.14 | ||||
ARG88A | 2.79 | ||||
ARG98B | 3.04 | ||||
ARG98B | 2.48 | ||||
ARG98B | 2.21 | ||||
2 | TRKb 4AT3_SAKURANETIN | −9.113 | Hydrophobic Interactions | PHE565A | 3.51 |
LYS588A | 3.65 | ||||
PHE633A | 3.49 | ||||
LEU699A | 3.92 | ||||
Hydrogen Bonds | GLU604A | 2.34 | |||
π-Stacking | PHE633A | 4.08 | |||
3 | DOPAMINE 6CM4_SAKURANETIN | −9.179 | Hydrophobic Interactions | PHE390A | 3.29 |
Hydrogen Bonds | CYS118A | 2.09 | |||
SER193A | 2.03 | ||||
TYR416A | 2.11 | ||||
π-Stacking | TRP386A | 4.95 | |||
PHE389A | 4.66 |
