Table 3.
Physico-chemical properties and docking characterization of anthelmintics to Cel-Pgp-1: triclabendazole (TCZ), thiabendazole (TBZ), levamisole-R (LEV-R), closantel-R (CLO-R), monepantel (MNP-S) and emodepside (EMD). IVM data from Table 1 are given in italic for the sake of comparison. (*) cluster positioned outside the inner chamber.
| Molecule | TCZ | TBZ | LEV-R | CLO-R | MNP-S | EMD | IVM | |||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MW (Da) | 360 | 201 | 204 | 663 | 473 | 1119 | 875 | |||||
| logP | 5.8 | 2.2 | 2.9 | 7.6 | 5.6 | 7.3 | 4.3 | |||||
| Cluster rank | 1 | 2 | 1* | 2 | 1* | 2 | 1 | 1 | 4 | 1 | 1 | 2 |
| Binding Energy (kcal/mol) | −8.0 | −7.4 | −7.2 | −5.7 | −6.8 | −6.1 | −10.3 | −8.1 | −7.8 | −9.5 | −12.2 | −11.1 |
| Nb of poses | 97 | 3 | 94 | 3 | 31 | 65 | 80 | 3 | 1 | 5 | 20 | 6 |
| Nb of inter-acting residues | 8 | 9 | 12 | 7 | 12 | 8 | 10 | 14 | 14 | 17 | 19 | 13 |
| Nb of hotspot residues | 8 | 6 | 3 | 6 | 5 | 7 | 6 | 6 | 12 | 6 | 14 | 6 |
| Nb of H-bonds | 1 | 1 | 0 | 2 | 1 | 2 | 2 | 1 | 0 | 3 | 2 | 3 |