Skip to main content

Table 2 Intermolecular interaction energy (ΔE) values and hydrogen bonds between K203 and both AChE species

From: A newly developed oxime K203 is the most effective reactivator of tabun-inhibited acetylcholinesterase

AChE Interaction Energy
(kcal.mol− 1)
H-Bonds H-bond Strength (kcal.mol− 1)
Human −89.78 H2O − 4.92
H2O −2.50
H2O −1.47
H2O −1.39
H2O −4.73
H2O −4.79
Tyr120 −0.66
Gly117 −1.34
Rat −101.94 H2O −3.89
H2O −2.41
Thr238 −6.12
Gly234 −5.00