Table 3 Binding affinity energies and root-mean-square deviation (RMSD) values obtained after docking run of ligands (T1 to T8) with target protein LOXL2
Ligand–target complex | Binding affinity | RMSD/UB | RMSD/LB | Number of hydrogen interactions | Interacting amino acid |
|---|---|---|---|---|---|
LOXL2_T1 | − 7.5 | 0 | 0 | 2 | Asp, Ile |
LOXL2_T2 | − 6.6 | 0 | 0 | 4 | Gly, Asp, Arg |
LOXL2_T3 | − 6.4 | 0 | 0 | 3 | Gly, Gly, Tyr |
LOXL2_T4 | − 5.9 | 0 | 0 | 3 | Gly, Gly, Arg |
LOXL2_T5* | − 7.8 | 0 | 0 | 3 | Gly, Gly, Arg |
LOXL2_T6 | − 6.7 | 0 | 0 | 2 | Arg, Ile |
LOXL2_T7 | − 6.8 | 0 | 0 | 3 | Gly, Gly, Arg |
LOXL2_T8* | − 7.6 | 0 | 0 | 3 | Arg, Ser, Ile |