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

Abstract

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.

Gut Microbiota Dysbiosis–Immune Hyperresponse–Inflammation Triad in Coronavirus Disease 2019 (COVID-19): Impact of Pharmacological and Nutraceutical Approaches

“…Flavonoids are products of plants’ secondary metabolism and include about 6000 phenolic compounds [ 157 ] that display polyphenolic structure responsible for the antioxidant properties [ 157 ]. However, their biologic functions go beyond the well-recognized antioxidant effects, extending to anti-inflammatory and immune-modulation properties, which might contribute to explain the protective effects described in a broad range of cardiovascular, metabolic, and neurodegenerative disorders [ 158 , 159 , 160 ]. Different flavonoids have been also investigated in vitro and in vivo regarding their antiviral properties [ 161 ].…”

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“…They are having significant importance in the management of neurodegenerative disorders like Alzheimer's disease by elevating the Ach levels at cerebral cortex synapse. In addition, flavonoids are antioxidant in nature; they are effective in stressinduced neurodegenerative diseases 23 . In the search of drugs for enhancing cognitive abilities and memory our present investigation is aimed to prove the nootropic activity of total flavonoids content of Lepidium sativum seeds.…”

Identification of Potent VEGF Inhibitors for the Clinical Treatment of Glioblastoma, A Virtual Screening Approach

“…The post dock study involved energy minimization and H-bond optimization. After docking, to minimize the complex energy of ligand-receptor interaction, the Nelder Mead Simplex Minimization (using non grid force field and H-bond directionality) was used (Sahila et al, 2017;Bandaru et al, 2017b;Kelotra et al, 2014;Monteiro et al, 2018;Nasr et al, 2015).…”