Table 2 Binding free energy calculations of 6CBZ target protein complexes with Altertoxin X, Cladosporol H, and 17\(\upbeta\)-Estradiol (all results in kJ/mol).
Categories | 6CBZ-Altertoxin X complex | 6CBZ-Cladosporol H complex | 6CBZ-17\(\upbeta\)-Estradiol complex | |||
|---|---|---|---|---|---|---|
Values | Standard deviation | Values | Standard deviation | Values | Standard deviation | |
Van der Waals energy | − 189.746 | ±159.137 | − 224.439 | ±195.457 | − 267.875 | ± 214.784 |
Electrostatic energy | − 45.672 | ± 39.198 | − 32.576 | ± 15.198 | − 67.457 | ± 24.918 |
Polar solvation energy | 78.164 | ± 68.852 | 96.768 | ± 46.832 | 98.446 | ± 64.018 |
SASA energy | − 23.120 | ± 15.227 | 18.891 | ± 13.677 | 42.872 | ± 38.425 |
Binding energy | 145.440 | ±129.163 | − 193.378 | ±166.163 | − 231.232 | ± 187.124 |
