Table 2 MM/PBSA based total binding energy of the bisphenols bound CAR-LBD complexes.
Complexes | Energy components | ||||
|---|---|---|---|---|---|
Evdw (kJ/mol) | Eelec (kJ/mol) | Gpolar (kJ/mol) | Gnon−polar (kJ/mol) | ΔGbind (kJ/mol) | |
Androstenol | −168.89 ± 10.26 | −10.95 ± 6.54 | 64.46 ± 5.67 | −16.81 ± 0.74 | −132.19 ± 11.74 |
BPPH | −203.26 ± 11.54 | −35.63 ± 5.97 | 119.52 ± 7.32 | −21.82 ± 0.93 | −141.2 ± 10.49 |
BPP | −175.72 ± 12.11 | −51.36 ± 6.79 | 111.06 ± 6.13 | −20.77 ± 0.78 | −136.8 ± 9.89 |
BPAF | −150.61 ± 8.68 | −35.16 ± 5.18 | 107.68 ± 5.8 | −16.03 ± 0.68 | −94.13 ± 9.21 |
BPAP | −161.93 ± 11.25 | −42.65 ± 8.65 | 120.1 ± 5.77 | −17.56 ± 0.7 | −102.04 ± 10.67 |
Bis[2-(4-hydroxyphenylthio) ethoxy] methane | −217.81 ± 10.41 | −34.98 ± 5.67 | 140.47 ± 7.37 | −19.23 ± 0.84 | −131.56 ± 10.46 |
BPB | −143.13 ± 9.06 | −35.3 ± 5.59 | 95.33 ± 3.88 | −15.35 ± 0.69 | −98.46 ± 8.73 |
BPZ | −156.10 ± 10.31 | −38.30 ± 10.97 | 94.84 ± 6.99 | −16.12 ± 0.71 | −115.68 ± 10.72 |
BPA | −126.14 ± 9.78 | −36.48 ± 5.54 | 90.77 ± 5.34 | −14.54 ± 0.70 | −86.40 ± 8.75 |
