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. Author manuscript; available in PMC: 2021 Aug 19.
Published in final edited form as: ACS Chem Neurosci. 2021 May 5;12(10):1777–1790. doi: 10.1021/acschemneuro.0c00810

Table 5.

Calculated binding free energies (kcal/mol) and the individual energy terms for opioids and DZP using the MM-PBSA-WSAS method.

Ligands ΔEvdw ΔEele ΔGpsol ΔGnpsol TΔS ΔGMMPBSA
active MOR
4VO −50.45±0.08 −5.75±0.01 35.59±0.11 −4.41±0.01 −22.05±0.04 −2.98±0.13
BF0 −53.48±0.11 −14.88±0.37 53.08±0.45 −4.91±0.01 −23.34±0.02 3.15±0.18
OXY −36.05±0.06 −4.43±0.49 22.52±0.55 −2.86±0.00 −19.62±0.02 −1.19±0.11
DZP −33.51±0.06 −8.64±0.19 24.81±0.23 −2.88±0.00 −18.89±0.07 −1.33±0.05
  inactive MOR
4VO −41.34±0.03 −5.54±0.09 29.17±0.25 −3.81±0.00 −19.55±0.01 −1.97±0.21
BF0 −45.60±0.16 −27.56±0.36 52.26±0.26 −4.00±0.01 −21.83±0.04 −3.06±0.28
OXY −40.95±0.10 −15.44±0.07 33.55±0.10 −2.97±0.00 −20.41±0.02 −5.40±0.05
DZP −39.33±0.16 −8.78±0.08 32.32±0.31 −2.84±0.00 −19.69±0.02 1.07±0.13
  active KOR
CVV −65.93±0.14 −20.98±0.21 58.27±0.07 −4.90±0.00 −26.76±0.01 −6.78±0.24
JDC −59.00±0.21 −24.28±0.43 59.69±0.47 −5.51±0.00 −25.64±0.02 −3.46±0.22
OXY −38.56±0.06 −9.43±0.16 30.69±0.25 −2.96±0.00 −19.92±0.04 −0.34±0.16
DZP −36.84±0.12 0.18±0.14 18.49±0.06 −2.90±0.01 −19.30±0.03 −1.78±0.19
  inactive KOR
CVV −57.17±0.03 −22.40±0.21 61.26±0.31 −4.90±0.00 −24.88±0.04 1.66±0.46
JDC −59.08±0.15 −29.80±0.22 67.32±0.48 −5.32±0.00 −26.63±0.03 −0.25±0.28
OXY −38.73±0.08 −9.25±0.13 28.95±0.15 −2.95±0.00 −19.97±0.03 −2.01±0.29
DZP −37.97±0.13 −15.50±0.09 39.58±0.12 −2.73±0.01 −20.12±0.04 3.49±0.09