Computational Studies Applied to Flavonoids against Alzheimer's and Parkinson's Diseases

Oxid Med Cell Longev. 2018 Dec 30;2018:7912765. doi: 10.1155/2018/7912765. eCollection 2018.


Neurodegenerative diseases, such as Parkinson's and Alzheimer's, are understood as occurring through genetic, cellular, and multifactor pathophysiological mechanisms. Several natural products such as flavonoids have been reported in the literature for having the capacity to cross the blood-brain barrier and slow the progression of such diseases. The present article reports on in silico enzymatic target studies and natural products as inhibitors for the treatment of Parkinson's and Alzheimer's diseases. In this study we evaluated 39 flavonoids using prediction of molecular properties and in silico docking studies, while comparing against 7 standard reference compounds: 4 for Parkinson's and 3 for Alzheimer's. Osiris analysis revealed that most of the flavonoids presented no toxicity and good absorption parameters. The Parkinson's docking results using selected flavonoids as compared to the standards with four proteins revealed similar binding energies, indicating that the compounds 8-prenylnaringenin, europinidin, epicatechin gallate, homoeriodictyol, capensinidin, and rosinidin are potential leads with the necessary pharmacological and structural properties to be drug candidates. The Alzheimer's docking results suggested that seven of the 39 flavonoids studied, being those with the best molecular docking results, presenting no toxicity risks, and having good absorption rates (8-prenylnaringenin, europinidin, epicatechin gallate, homoeriodictyol, aspalathin, butin, and norartocarpetin) for the targets analyzed, are the flavonoids which possess the most adequate pharmacological profiles.

MeSH terms

  • Alzheimer Disease / drug therapy*
  • Computer Simulation*
  • Databases, Factual
  • Flavonoids / therapeutic use*
  • Humans
  • Models, Molecular
  • Molecular Docking Simulation*
  • Neuroprotective Agents / therapeutic use*
  • Parkinson Disease / drug therapy*
  • Protein Conformation
  • Quantitative Structure-Activity Relationship


  • Flavonoids
  • Neuroprotective Agents