Research Article
Molecular Modeling Studies of Piperidine Derivatives as New Acetylcholinesterase Inhibitors against Neurodegenerative Diseases
Table 2
Interaction energies between inhibitors and AChE.
| Compd. | pIC50Exp | pIC50Pred | | | | | | | |
| 1 | 5.14 | 5.36 | −5.91 | −3.71 | −0.33 | 0.00 | −192.45 | −202.40 | +3.50 | 2 | 6.52 | 6.11 | −2.50 | −15.23 | −0.33 | −0.10 | −186.55 | −204.70 | 0.00 | 3 | 6.08 | 5.80 | −1.13 | −11.84 | −0.29 | −0.66 | −178.06 | −191.97 | +13.93 | 4 | 5.89 | 5.78 | −1.29 | −3.50 | −0.34 | −0.17 | −188.91 | −194.20 | +11.70 | 5 | 5.41 | 5.65 | −3.11 | 0.00 | −0.34 | −0.37 | −205.26 | −204.08 | +4.82 | 6 | 5.62 | 5.51 | −5.00 | −0.97 | −0.02 | −0.14 | −186.92 | −193.05 | 13.15 | 7 | 5.47 | 5.76 | 0.00 | −7.49 | −0.35 | −0.44 | −177.30 | −185.58 | +21.42 | 8 | 4.15 | — | −2.50 | −5.37 | −0.32 | −0.14 | −187.10 | −195.42 | +10.56 | Donepezil | 7.10 | 7.26 | 0.00 | −44.13 | 0.00 | −0.26 | −154.43 | −198.82 | +10.02 |
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