COMPARATIVE ANALYSIS OF POTENTIALITY OF ESCULIN AND HINOKITOL (Î’-THUJAPLICIN) AS ANTI-PARKINSONISM DRUGS: A PILOT IN SILICO STUDY
DOI:
https://doi.org/10.22159/ijpps.2017v9i1.15340Keywords:
AutoDock 42, Esculin, Hinokitol, Rampage, Admet SAR, MolinspirationAbstract
Objective: Parkinson's disease (PD) is a leading cause of mental disability and death worldwide. Even though there are many advances in drug development against PD, a potent low dosage drug with fewer side effects are still in its nursery. This is a pioneer in silico attempt to test the anti-PD actions of esculin and hinokitol to act novel drugs.
Methods: In this study, using Auto dock tools 4.2, esculin and hinokitol (β-Thujaplicin) were predicted for its inhibitory actions with Alpha-Synuclein (AS) Apo site, Dopamine D3 Receptor (D3R), Glycogen Synthase Kinase-3 Beta (GSK3β), Mono Oxidase B (MAO-B), Parkin and Tyrosine 3-Hydroxylase (TH) with levodopa standard. The reliability of the 3D predicted model of these proteins were analysed using RAMPAGE. Further, the blood-brain barrier (BBB) crossing ability of the natural compounds were analysed using cbligand. The In silico ADME (Absorption, Distribution, Metabolism, Excretion) properties of esculin and hinokitol were compared with that of levodopa using molinspiration and admetSAR @ LMMD software.
Results: The predictions were that hinokitol, being blood-brain barrier positive (BBB+) with fewer side effects could be a potent anti-PD drug than esculin as it proved to be blood-brain barrier negative (BBB-). Hinokitol was predicted to be good inhibitors of AS, MAO-B and Parkin.
Conclusion: The study revealed that hinokitol could be a potent anti-PD drug, being BBB+. Hinokitol was additionally predicted as a good inhibitor of AS, MAO-B and Parkin than levodopa standard.
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