Table 3.
Comparison of binding free energy components estimated from minimized-docked and average-simulated EGFR-TK/cannabinoid complexes.
| Energy term | Minimized-docked complex |
Average simulated complex (30–50 ns) |
Average simulated complex (80–100 ns) |
||||||
|---|---|---|---|---|---|---|---|---|---|
| CBD | CBG | CBN | CBD | CBG | CBN | CBD | CBG | CBN | |
| ΔEvdW | −190.6 | −185.9 | −181.3 | −135.1 ± 11.8 | −160.3 ± 13.2 | −164.6 ± 12.9 | −126.2 ± 11.4 | −167.0 ± 9.8 | −156.7 ± 10.6 |
| ΔEelec | −19.0 | −22.9 | −25.0 | −13.3 ± 4.7 | −17.2 ± 6.9 | −17.2 ± 5.6 | −10.2 ± 3.5 | −21.0 ± 8.9 | −15.1 ± 5.2 |
| ΔGpolar | 115.5 | 102.5 | 126.5 | 75.6 ± 20.7 | 113.4 ± 14.5 | 110.6 ± 15.3 | 53.3 ± 8.8 | 100.0 ± 11.2 | 105.6 ± 15.2 |
| ΔGnonpolar | −18.6 | −19.9 | −18.4 | −16.6 ± 1.7 | −19.5 ± 1.1 | −19.5 ± 1.0 | −16.1 ± 1.0 | −18.5 ± 0.9 | −19.2 ± 1.0 |
| ΔGbind | −112.7 | −126.1 | −98.2 | −89.4 ± 21.1 | −83.5 ± 16.1 | −90.6 ± 17.2 | −99.2 ± 11.4 | −106.5 ± 12.6 | −85.5 ± 12.0 |
Values are mean ± SD.