Table 5 Molecular docking scores of compounds with targeted protein
PDB ID | Protein | Compound | Docking score kcal/mol | Hydrogen boning residue | Hydrophobic interactions |
|---|---|---|---|---|---|
3DCY | TP53 | 6d | − 11.8 | ARG61, HIS 198, GLY199,ARG10, ARG104 | ILE22, ARG203, LYS20 |
1NFI | NF-KAPPA-B P65 | 6d | − 10.9 | GLN142, THR164,ASN137, THR136, ARG95, ARG73, VAL163, ARG174, LEU175 | GLU92 |
3DEI | Caspase-3 | 6f | − 10.0 | ARG207 | HIS121, THR62, ARG64, SER63, SER65, SER209, THR166, SER251, PHE250, PHE256, TYR204, LEU168, TRP206, |