*3.6. Molecular Docking*

Molecular docking of PTP-1B with the major components found in *P. pabularia* root essential oil was carried out on the X-ray crystal structures from the Protein Data Bank (PDB): 1T48, 1T49 [56], 2BGE [57], 2CMB [55], 2F71 [58], 2HB1 [59], and 3CWE [60]. The water molecules and the co-crystallized ligands were removed from the protein crystal structures. Molecular docking for the essential oil components with each of the protein structures was carried out using Molegro Virtual Docker, v. 6.0.1 (Molegro ApS, Aarhus, Denmark) as previously described [61]. A total of 12 major essential oil components were used in the docking study. The three-dimensional ligand structures were built using Spartan '18 for Windows, v. 1.2.0 (Wavefunction Inc., Irvine, CA, USA). For each docking simulation, a maximum of 1500 iterations with a maximum population size of 50 and 100 runs per ligand was carried out. MolDock re-rank scores were used to sort the poses generated for each ligand. In order to account for the bias toward high molecular weights, the following scheme was used: DSnorm = 7.2 × Edock/MW1/3 , where DSnorm is the normalized docking score, Edock is the MolDock re-rank score, MW is the molecular weight, and 7.2 is a scaling constant to bring the average DSnorm values comparable to Edock [62].
