Research Article

Synthesis and Biological Evaluation of Some 1,8-Naphthalimide-Acridinyl Hybrids

Table 3

Interactions between AChE (from PDB ID: 1UT6) and the compounds.

CompoundAmino acidTypeDistance (Å)Hydrophobic residueBinding affinity (Sybyl total score)

2aTRP84π-π3.55TUR70, TYR334, PHE330, TRP432, TYR442, TRP84, GLY118, GLY117, ASP72, TYR121, TRP2795.41
TRP84π-π3.39
TRP84π-π3.44

2bTRP84π-π3.65GLY335, ILE286, TYR334, ASP72, PHE330, TRP432, TRP84, GLY117, GLY118, TYR707.49
TRP84π-π2.96
PHE330π-π3.58
TYR121Hydrogen bond3.12
TYR121Hydrogen bond2.86

5bTYR121Hydrogen bond2.72TRP279, TYR70, TYR334, ASP72, TRP84, GLU199, TYR442, ILE439, PHE330, TRP432, TRP2798.42
PHE330π-π3.97
PHE330π-π3.72
TRP84π-π3.46
TRP84π-π3.43
TRP84π-π3.97
TRP84π-π3.42

Tacrine derivativeTRP279π-π3.04TRP279, PHE290, TYR334, TRP84, PHE330, TYR7010.32
TRP279π-π3.51
ASP72Hydrogen bond2.75
SER81Hydrogen bond2.81