## 2 Results and Discussions
### Molecular Docking
\begin{table}
\begin{tabular}{c c c c c c c c c} \hline \hline  & **1T48** & **1T49** & **2 BGE** & **2 CMB** & **2F71** & **2 HB1** & **3 CWE** \\ \hline
**Ligand** & **Allosteric Site** & **Allosteric Site** & **Active Site** & **Active Site** & **Active Site** & **Active Site** & **Active Site** \\ \hline (3F)-2-Methylecten-5-yne & \(-64.6\) & \(-60.2\) & \(-62.5\) & \(-61.1\) & \(-60.0\) & \(-57.8\) & \(-62.0\) \\  & (\(-93.9\)) & (\(-87.4\)) & (\(-90.8\)) & (\(-88.7\)) & (\(-87.2\)) & (\(-84.1\)) & (\(-90.1\)) \\  & \(-67.8\) & \(-58.5\) & (\(-63.0\)) & (\(-63.5\)) & (\(-65.9\)) & (\(-62.2\)) & \(-64.1\) \\ (E)-13-Nonadiene & (\(-97.9\)) & (\(-84.5\)) & (\(-91.1\)) & (\(-91.8\)) & (\(-95.2\)) & (\(-89.9\)) & (\(-92.7\)) \\  & \(-76.5\) & \(-66.8\) & \(-71.0\) & \(-73.0\) & \(-72.7\) & \(-69.8\) & \(-70.4\) \\  & (\(-102.0\)) & (\(-89.0\)) & (\(-94.6\)) & (\(-97.4\)) & (\(-96.9\)) & (\(-93.1\)) & (\(-93.9\)) \\  & \(-86.4\) & \(-72.7\) & \(-73.2\) & \(-79.0\) & \(-76.7\) & \(-71.8\) & \(-73.4\) \\  & (\(-110.4\)) & (\(-92.8\)) & (\(-93.4\)) & (\(-100.9\)) & (\(-97.9\)) & (\(-91.6\)) & (\(-93.7\)) \\
2-Methoxy-3-(1-methylpropyl)/Ipyrazine & (\(-100.4\)) & (\(-84.4\)) & (\(-86.0\)) & (\(-86.8\)) & (\(-82.5\)) & (\(-86.5\)) & (\(-94.0\)) \\  & \(-84.2\) & \(-72.4\) & \(-79.2\) & \(-74.2\) & \(-80.5\) & \(-77.3\) & \(-77.4\) \\  & (\(-107.1\)) & (\(-92.1\)) & (\(-100.8\)) & (\(-94.4\)) & (\(-102.4\)) & (\(-98.3\)) & (\(-98.4\)) \\
5-Penryl-1-3-cyclohexadiene & (\(-72.3\)) & \(-66.2\) & \(-70.7\) & \(-68.9\) & \(-68.5\) & \(-67.8\) & \(-68.7\) \\  & (\(-98.1\)) & (\(-89.9\)) & (\(-95.9\)) & (\(-93.5\)) & (\(-92.9\)) & (\(-92.0\)) & (\(-93.2\)) \\  & (\(-76.0\)) & (\(-65.5\) & \(-65.8\) & (\(-67.4\)) & (\(-69.0\)) & (\(-73.1\)) & (\(-75.0\)) \\ \(cis\)-Pipeitone epoxide & (\(-99.3\)) & (\(-85.6\)) & (\(-86.0\)) & (\(-88.1\)) & (\(-90.2\)) & (\(-95.4\)) & (\(-98.0\)) \\  & \(-72.3\) & \(-60.6\) & \(-59.0\) & \(-55.2\) & \(-59.7\) & \(-65.6\) & \(-68.6\) \\  & (\(-97.2\)) & (\(-81.5\)) & (\(-79.3\)) & (\(-74.2\)) & (\(-80.3\)) & (\(-88.3\)) & (\(-92.2\)) \\  & (\(-103.4\)) & \(-87.1\) & \(-79.3\) & \(-81.5\) & \(-85.4\) & \(-89.3\) & \(-85.9\) \\  & (\(-119.3\)) & (\(-100.5\)) & (\(-91.5\)) & (\(-94.0\)) & (\(-98.6\)) & (\(-103.0\)) & (\(-99.1\)) \\  & & (\(-71.8\)) & (\(-63.6\) & \(-43.4\) & \(-57.3\) & \(-59.0\) & \(-69.1\) & \(-70.6\) \\  & (\(-97.0\)) & (\(-85.8\)) & (\(-58.6\)) & (\(-77.3\)) & (\(-79.7\)) & (\(-93.4\)) & (\(-95.4\)) \\  & & \(-74.9\) & \(-65.4\) & \(-67.2\) & \(-68.6\) & \(-62.9\) & \(-81.5\) & \(-68.2\) \\  & (\(-91.7\)) & (\(-80.1\)) & (\(-82.3\)) & (\(-84.1\)) & (\(-77.0\)) & (\(-99.8\)) & (\(-83.5\)) \\ Co-crystallized ligand & \(-142.7\) & \(-137.2\) & \(-105.6\) & \(-162.0\) & \(-147.8\) & \(-97.2\) & \(-129.2\) \\  & (\(-127.1\)) & (\(-127.7\)) & (\(-127.7\)) & (\(-132.0\)) & (\(-138.3\)) & (\(-107.3\)) & (\(-117.9\)) \\ \hline \hline \end{tabular}
\end{table} 
Table 3: MolDock “rerank” docking energies (kJ/mol) and molecular-weight-scaled docking energies (in parentheses) for _Pranges publurai_ root essential oil major components with human PTP-1B. Figure 5: The allosteric binding site of human protein tyrosine phosphatase 1B (PTP-1B, PDB 1T48) with the lowest-energy docked pose of osthole. Figure 6: The active site of human protein tyrosine phosphatase 1B (PTP-1B, PDB 2 HB1) with the lowest-energy docked pose of osthole. Hydrogen-bonding interactions are indicated by the blue dashed lines. [PERSON] and co-workers noted that \"... the active site of PTP-1B possesses very few desirable drug-design features\" and that the highly charged portions of the active site \"... significantly increases the difficulty of designing potent inhibitors with acceptable membrane permeability\" [55]. Thus, we conclude that the likely binding site for the _P. pabularia_ essential oil components is the hydrophobic allosteric binding site, which is more consistent with the greater exothermic docking energies with the allosteric binding site (PDB 1T48, Figure 4B) than with the enzyme active site (Figure 4A).