Table 3.
Intermolecular interaction energy (ΔE) values and hydrogen bonds between Obidoxime and both AChE species
AChE | Interaction Energy (kcal.mol−1) | H-Bonds | H-bond Strength (kcal.mol− 1) |
---|---|---|---|
Human | −107.98 | H2O | −2.43 |
H2O | −4.17 | ||
H2O | −2.50 | ||
H2O | −5.00 | ||
Ser294 | −2.24 | ||
Glu281 | −2.50 | ||
Gly117 | −1.69 | ||
Rat | −91.88 | H2O | −1.18 |
H2O | −3.46 | ||
H2O | −5.00 | ||
Thr238 | −7.52 | ||
Gly234 | −1.18 | ||
Glu313 | −2.24 | ||
Asn533 | −0.72 | ||
Gln369 | −0.96 |