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262 CHAPTER 10 COMPUTATIONAL BIOLOGY APPROACH ON GENETIC
DISORDER

Interactions
van der Waals Pi-Pi T-shaped
Pi-Anion Pi-Alkyl
Pi-Sigma

FIG. 10.6
Schematic representation of the interaction between CDK5 and alstertaullone. The yellow solid line (dark gray
in print version) represents the π-anion 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].

The active site between CDK5 and SU9516 is shown in Fig. 10.7. All the studied proteins and drug
compounds were shown to have both hydrogen bonds and hydrophobic interactions. From the docking
result, it was found that the alpha-synuclein interacts with resveratrol with GLY36, GLY41, VAL40,
˚
and LYS43 residues. They exhibit hydrogen bonds with a bond length of 2.4729A and a hydrophobic
˚
˚
bond length from 3.94828A to 5.05348A. Similarly, the binding energy was 9.6kcal/mol between
cyclin-dependent-like kinase 5 and alsterpaullone. The ASP86 residue was involved an electrostatic
˚
bond with a bond length of 3.92707A.