. 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	ΔG_cal(CB1R)	ΔG_cal(CB2R)	ΔΔG_cal^a
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

ΔΔG_cal = ΔG_cal(CB2R) – ΔG_cal(CB1R)