Penetration Assessment of Dietary Supplements and Drugs through the Blood-Brain Barrier for Potential Treatment of Parkinson ‘s Disease

Parkinson’s disease (PD) is a progressive neurodegenerative disorder, affecting 2% of the population over the age of 60. To date, there is no disease modifying drugs to prevent dopaminergic neuron loss and abnormal protein deposition in the brains. There is a strong demand for neuroprotective therapies to prevent or slow down dopaminergic neuron degeneration. An essential prerequisite for a compound designed to affect the central nervous system (CNS) is a satisfactory transport through the blood brain barrier (BBB). Numerous posts on the net suggest that both repositioned drugs molecules and active molecules present in dietary supplements may slow down PD’s progression. The logBB is an index of BBB permeability. Starting from quantitative and qualitative permeability data, this study tries to predict logBB values from various physicochemical properties of molecules, including, among others, molecular size, polar surface area (PSA) and logP values. Quantitative logBB models were implemented using MLP (multiple linear regression), PLS (Partial Least Square), AAKR (Auto Associative Kernel Regression) and ECM (Evolving Cluster Method). Qualitative models were carried out with SVM (Support Vector Method). The paper estimates the BBB permeability of 39 molecules potentially able to slow down PD’s progression and compares the performances of qualitative and quantitative machine learning method used. For information, the current study also gives a short overview of the state of the art on the potential impact of dietary supplements on PD.