ArticleScientific reports2016
A theoretical study on predicted protein targets of apple polyphenols and possible mechanisms of chemoprevention in colorectal cancer.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 39 citations in OpenAlex.
- An Overview of Apple Varieties and the Importance of Apple Consumption in the Prevention of Non-Communicable Diseases-A Narrative Review.Nutrients · 2024Review
- A Combination of Pharmacophore-Based Virtual Screening, Structure-Based Lead Optimization, and DFT Study for the Identification ofPharmaceuticals (Basel, Switzerland) · 2022Article
- Impact of dietary polyphenols on neuroinflammation-associated disorders.Neurological sciences : official journal of the Italian Neurological Society and of the Italian Society of Clinical Neurophysiology · 2021Review
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- Virtual Screening of Natural Compounds as Potential PIMolecules (Basel, Switzerland) · 2021Article
- Molecular Docking Simulations on Histone Deacetylases (HDAC)-1 and -2 to Investigate the Flavone Binding.Biomedicines · 2020Article
- Computational/in silico methods in drug target and lead prediction.Briefings in bioinformatics · 2020Review
- Costunolide Plays an Anti-Neuroinflammation Role in Lipopolysaccharide-Induced BV2 Microglial Activation by Targeting Cyclin-Dependent Kinase 2.Molecules (Basel, Switzerland) · 2020Article
- Recent Advances in Polymer Nanomaterials for Drug Delivery of Adjuvants in Colorectal Cancer Treatment: A Scientific-Technological Analysis and Review.Molecules (Basel, Switzerland) · 2020Review
- Correlations between molecular structure and biological activity in "logical series" of dietary chromone derivatives.PloS one · 2020Article
- Article
- Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds.Frontiers in chemistry · 2018Review
- Article
- Binding of mycotoxins to proteins involved in neuronal plasticity: a combined in silico/wet investigation.Scientific reports · 2017Article
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Authors and funding
6 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We investigated the potential role of apple phenolic compounds in human pathologies by integrating chemical characterization of phenolic compounds in three apple varieties, computational approaches to identify potential protein targets of the compounds, bioinformatics analyses on data from public archive of gene expression data, and functional analyses to hypothesize the effects of the selected compounds in molecular pathways. Starting by the analytic characterization of phenolic compounds in three apple varieties, i.e. Annurca, Red Delicious, and Golden Delicious, we used computational approaches to verify by reverse docking the potential protein targets of the identified compounds. Direct docking validation of the potential protein-ligand interactions has generated a short list of human proteins potentially bound by the apple phenolic compounds. By considering the known chemo-preventive role of apple antioxidants' extracts against some human pathologies, we performed a functional analysis by comparison with experimental gene expression data and interaction networks, obtained from public repositories. The results suggest the hypothesis that chemo-preventive effects of apple extracts in human pathologies, in particular for colorectal cancer, may be the interference with the activity of nucleotide metabolism and methylation enzymes, similarly to some classes of anticancer drugs.
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