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After validation of
docking calculations, the docking was extended to the 33 ligands. The docking
results on BuChE receptor were analyzed using Accelrys DS
Visualizer v2.0.1 software for this inhibitor to their respective receptor. The
docking results revealed that all the studied mono and bis-spiropyrrolizine
derivatives have two binding sites (binding site 1 and binding site 2). The
predicted binding conformations of all investigated inhibitors with lowest
binding energy and their alignment are shown in Fig.

Interaction modes of
BuChE receptors with the most (8e compound) and lowest (5e compound) active
molecules were investigated that showed in Fig. 9. Compound 8e selected active
site 1 while 5e was observed in active site 2. Docking studies on the most
potent inhibitor, 8e, showed that the binding pocket includes Ile69, Asp70,
Trp82, Gly116, Gly117, Gln119, Thr120, Ser198, Trp231, Pro285, Leu286, Ser287,
Val288, Ala328, Phe329, Tyr332, Phe398, Trp430, Tyr440. The results for the
lowest potent inhibitor, 5e, showed that the binding pocket comprises of
Val233, Phe227, Asn228, Pro303, Asp304, Tyr396, Cys400, Pro401, Glu404, Trp522,
Thr523, Pro527. The hydrogen bond is the interaction between polar hydrogen and
electron density of electronegative elements (such as oxygen and nitrogen). Hydrogen
bonding plays a significant role in determining a molecule’s physiological or
biochemical role. For 8e- BuChE receptor, there is an important hydrogen bond between the
carbonyl oxygen of Pro285 and one amino hydrogen (>C=O…H–N) with an O…H distance
2.055 Å (AutoDock Vina). For 5e-BuChE receptor, there was not any hydrogen

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Fig. 8.

Fig. 9.


The AutoDock
software is also employed to determine docking energy for the 33 mono and
bis-spiropyrrolizine derivatives toward the BuChE receptor. The results are
listed in Table 8. By the investigation
of the correlation
between inhibitory activity values (IC50)
and docking energies, it was clear that there is
a good correlation. The calculated docking energy and experimental (IC50)
was obtained and
shown in Fig. 10.

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