Table 5.
Results of MM-PBSA calculations.
| van der Waal energy (kJ mol−1) | Electrostatic energy (kJ mol−1) | Polar solvation energy (kJ mol−1) | Solvent accessible surface area energy (kJ mol−1) | Binding energy (ΔGbinding) (kJ mol−1) | |
|---|---|---|---|---|---|
| XP_028890156.1 systems | |||||
| Caledonixanthone E | −166.739 (8.663) | −4.074 (1.128) | 85.197 (3.114) | −18.418 (1.003) | −103.015 (8.312) |
| Jatrorrhizine | −107.026 (3.375) | −4.129 (1.208) | 91.060 (7.524) | −16.758 (7.161) | −36.098 (3.428) |
| Viniferin | −108.862 (2.851) | −4.142 (1.165) | 102.055 (3.542) | 0.213 (0.223) | −13.561 (2.541) |
| XP_028891672.1 systems | |||||
| Glaucine | −103.096 (5.158) | −10.747 (4.783) | 48.966 (5.910) | −13.808 (0.482) | −78.537 (3.618) |
| Jatrorrhizine | −99.955 (5.798) | −7.097 (8.199) | 94.626 (12.960) | −12.312 (0.701) | −25.206 (8.493) |
| Viniferin | −186.191 (12.860) | −28.795 (3.377) | 174.697 (0.651) | −21.154 (1.222) | −59.571 (3.927) |
| XP_028891858.1 systems | |||||
| Caledonixanthone E | −184.030 (2.563) | −23.914 (0.834) | 123.448 (3.282) | −17.604 (0.336) | −101.658 (0.864) |
| Jatrorrhizine | −73.723 (6.001) | −57.541 (2.756) | 54.951 (5.226) | −8.367 (0.295) | −84.886 (3.808) |
| Viniferin | −186.175 (7.123) | −8.871 (3.867) | 88.356 (5.032) | −21.403 (0.588) | −128.250 (8.558) |
Standard deviations are given in parentheses.