Computational ligand docking was use to gather potential mechanistic insights into experimentally observed drug-target interactions. We used GOLD (Cambridge Crystallographic Data Centre, ) within Molecular Operating Environment (MOE) software (v.2019.0102; Chemical Computing Group ULC, Montreal, QC)(19). The scoring function (GoldScore scoring [PDB ID: 4CRS] and PLP scoring [PDB ID: 5C1W]) was chosen to minimize the RMSD in re-docking, always obtaining a RMSD lower or equal to 0.80 Å. For each drug-target pair, the best-scoring docking pose was analyzed (online supplementary material 3).