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Rational Design of Multifunctional Ferulic Acid Derivatives Aimed for Alzheimer's and Parkinson's Diseases. | LitMetric

Rational Design of Multifunctional Ferulic Acid Derivatives Aimed for Alzheimer's and Parkinson's Diseases.

Antioxidants (Basel)

Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A Sección, Alcaldía Iztapalapa, Mexico City 09310, Mexico.

Published: June 2023

AI Article Synopsis

  • * A selection process evaluated these derivatives based on important factors like absorption, distribution, metabolism, and toxicity, narrowing it down to 12 for further research.
  • * The most promising derivatives (FA-26, FA-118, and FA-138) were found to potentially act as multifunctional antioxidants and neuroprotectors, especially in relation to enzymes linked to Parkinson's and Alzheimer's diseases.

Article Abstract

Ferulic acid has numerous beneficial effects on human health, which are frequently attributed to its antioxidant behavior. In this report, many of them are reviewed, and 185 new ferulic acid derivatives are computationally designed using the CADMA-Chem protocol. Consequently, their chemical space was sampled and evaluated. To that purpose, selection and elimination scores were used, which are built from a set of descriptors accounting for ADME properties, toxicity, and synthetic accessibility. After the first screening, 12 derivatives were selected and further investigated. Their potential role as antioxidants was predicted from reactivity indexes directly related to the formal hydrogen atom transfer and the single electron transfer mechanisms. The best performing molecules were identified by comparisons with the parent molecule and two references: Trolox and α-tocopherol. Their potential as polygenic neuroprotectors was investigated through the interactions with enzymes directly related to the etiologies of Parkinson's and Alzheimer's diseases. These enzymes are acetylcholinesterase, catechol-O-methyltransferase, and monoamine oxidase B. Based on the obtained results, the most promising candidates (FA-26, FA-118, and FA-138) are proposed as multifunctional antioxidants with potential neuroprotective effects. The findings derived from this investigation are encouraging and might promote further investigations on these molecules.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10295297PMC
http://dx.doi.org/10.3390/antiox12061256DOI Listing

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