Furthermore, the MED energies for meta substituents are overall more energetically favorable in the TbPTR1 subpocket C than the para substituents. The meta-Br and meta-Clsubstituted phenyls are only slightly less energetically favorable than the 3,4-dichlorophenyl moiety (Fig. ). Notably, these data agree with the preferential formation of halogen bonds by meta-Cl in the subpocket C of TbPTR1 in docking simulations (Fig. ). Therefore, the removal of the para-halogen could be considered to reduce the hydrophobicity of the compounds and could be potentially favorable for targeting the more solvent-exposed pocket of LmPTR1, in particular subpocket C'.