Table 9 Docking interaction data calculations of compounds 1, 2, and THA with the active sites of the receptor of AChE [PDB ID: 1ACJ).
1ACJ | ||||||
|---|---|---|---|---|---|---|
Comp. | Energy score (S) (Kcal/mol) | Affinity Bond strength (Kcal/mol) | Affinity Bond length (in Ao from main residue) | Amino acids | Ligand | Interaction |
1 | −6.55 | −0.2 | 2.52 | Trp 84 | −CH−OH | pi-H |
2 | −5.03 | −0.6 −0.2 −0.2 −0.3 | 2.11 3.01 3.49 2.85 | Tyr 130 His 440 Phe 330 Trp 84 | OH −CH3 −CH2− −CH2− | H-acceptor H-donor pi-H pi-H |
THA | −5.46 | −1.1 | 2.21 | His 440 | NH2 | H-donor |
