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10.7 MOLECULAR INTERACTIONS AND SCORING FUNCTIONS 261
The binding energy of alpha-synuclein, major prion protein, serine/threonine-proteinphosphatase
2B catalytic subunit alpha isoform, transcription factor AP-1, glycogen synthase kinase-3 beta, and
cyclin-dependent-like kinase 5 were found to be 5.2, 7.8, 4.1, 7.4, 4.9, 8.8, 8.6, 9.6,
and 7.4kcal/mol respectively. The interaction of GSK3B-alstertaullone and representation of the
docking interaction between GSK3B and I-5 are shown in Figs. 10.4 and 10.5 respectively.
In the GSK3B and alstertaullone interaction, the TYR 134 was involved in a conventional hydrogen
bond. ILE62 and ASP200 were involved in a π-sigma and π-anion bond respectively. Between the
GSK3B and I-5 interaction, LYS 85 and ARG141 residues were involved in a hydrogen bond.
TYR 134 was involved in a π-π stacking bond. A schematic representation of the interaction between
CDK5 and alstertaullone is shown in Fig. 10.6.
Interactions
van der Waals Pi-Pi stacked
Conventional hydrogen bond Alkyl
Pi-Sigma Pi-Alkyl
Pi-Sulfur
FIG. 10.5
Representation of docking interaction between GSK3B and I-5. Deep green solid lines (dark gray in print version)
represent the conventional hydrogen bond, the deep pink dashed lines (light gray in print version) represent the π-
π T-shaped bonds. This figure was generated by Discovery studio visualizer software [61].
