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[Preprint]. 2023 Mar 29:2023.03.28.534594. [Version 1] doi: 10.1101/2023.03.28.534594

Table 1: Terpene binding energies in the orthosteric pockets of the A2AR and the MOR.

Binding energies (Kcal/Mol) as a result of molecular docking simulation are shown for each terpene at each receptor. The binding energies were moderate to low, which may explain the high doses/concentrations required for activation. The energies were also similar for the A2AR and the MOR, despite demonstrated lack of terpene activation of the MOR. Insight from the analysis of interacting residues in Figure 11 may explain this apparent discrepancy.

Terpene A2aR S
(Kcal/Mol)
MOR S
(Kcal/Mol)
Geraniol −5.1 −5.5
Linalool −5.16 −5.34
β-Pinene −4.51 −4.35
α-Humulene −4.98 −4.94
β-Caryophyllene −4.67 −5.07