Table 1. Values for MolDock Score Function, H-Bond, Distance OOxime–POP, and Amino Acid Interacting with the Oximes Inside the AChE-OP Complexes.
| oxime | MD score (kJ mol–1) | H-bond (kJ mol–1) | distance O–P (nm) | amino acids |
|---|---|---|---|---|
| AChE-VX | ||||
| HI-6 | –521.24 | –35.31 | 0.45 | Tyr124, Tyr133, Tyr337 |
| 2-PAM | –332.04 | –25.65 | 0.65 | Gly120, Ser125, Tyr133 |
| RS41A | –356.39 | –28.12 | 0.66 | Ser125, Tyr133 |
| RS194B | –328.78 | –24.89 | 0.66 | Ser125, Tyr133 |
| RS48B | –489.24 | –26.61 | 0.55 | Tyr124, Ser125, Tyr337 |
| RS182A | –499.07 | –28.07 | 0.51 | Ser125, Thr83, Tyr337 |
| AChE-GB | ||||
| HI-6 | –505.47 | –15.82 | 0.56 | Tyr124, Ser298, Tyr337 |
| 2-PAM | –256.19 | 0.00 | 0.32 | ____ |
| RS41A | –362.38 | –20.63 | 0.86 | Tyr341, Phe295 |
| RS194B | –391.58 | –10.54 | 0.84 | Tyr341 |
| RS48B | –613.83 | –40.38 | 0.41 | Ser293, Phe295, Arg296, Ser298 |
| RS182A | –536.10 | –53.35 | 0.38 | Tyr124, Glu285, Trp286, Phe295, Arg296, Ser298 |