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. Author manuscript; available in PMC: 2021 Nov 15.
Published in final edited form as: Bioorg Med Chem Lett. 2020 Aug 31;30(22):127501. doi: 10.1016/j.bmcl.2020.127501

Table 3.

Binding free energies (kcal/mol) obtained from the MM/GBSA calculations for compounds 8a, 8b, 8f and 8g

Compound ΔGcal(CB1R) ΔGcal(CB2R) ΔΔGcala
8a −27.9 −35.4 −7.5
8b −32.1 −34.6 −2.5
8f −32.0 −32.3 −0.3
8g −32.2 −36.9 −4.7
a

ΔΔGcal = ΔGcal(CB2R) – ΔGcal(CB1R)