The series-2 compounds confirm the QM predictions, showing comparable anti-PTR1 activities to series 1. To verify the QM predictions and analyze the binding modes of the phenyl rings with different substituents at the meta and para positions, we synthesized a second series of derivatives of 1a (Tab. 2, series 2). The substituted compounds are active against TbPTR1 at the low micromolar level with IC 50 s in the range 2.4-7.0 µM, similarly EX (EX), approximate dispersion energy D as (Das), and the MED energy (MED) . The corresponding data are given in Tab. S5 (SI). The data for fragments with both para and meta substituents are colored dark green, with only meta substituents -medium green, and with only para substituents -light green. Abbreviations: "m" -meta, "p" -para. For mCl and mBr substituents, the calculation results for the two system variants are given -with the moiety positioned in the TbPTR1 pocket as in compound I (for both mCl and mBr) and 2b or 2d, depending on the substituent (PDB codes: 3GN2, 9HUT, 9HUW, respectively).