Table 5.
Calculated binding free energies (kcal/mol) and the individual energy terms for opioids and DZP using the MM-PBSA-WSAS method.
Ligands | ||||||
---|---|---|---|---|---|---|
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 |