title: A theoretical study on predicted protein targets of apple polyphenols and possible mechanisms of chemoprevention in colorectal cancer.
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.
authors: CNR-ISA, National Research Council, Institute of Food Science, Avellino, Italy.|Department of Chemistry and Biology "A. Zambelli", University of Salerno, Fisciano (SA), Italy.
authors: Bernardina
authors: B
authors: Scafuri
authors: CNR-ISA, National Research Council, Institute of Food Science, Avellino, Italy.|Department of Chemistry and Biology "A. Zambelli", University of Salerno, Fisciano (SA), Italy.
authors: Anna
authors: A
authors: Marabotti
authors: CNR-ISA, National Research Council, Institute of Food Science, Avellino, Italy.
authors: Virginia
authors: V
authors: Carbone
authors: CNR-ISA, National Research Council, Institute of Food Science, Avellino, Italy.
authors: Paola
authors: P
authors: Minasi
authors: CNR-ISA, National Research Council, Institute of Food Science, Avellino, Italy.
authors: Serena
authors: S
authors: Dotolo
authors: CNR-ISA, National Research Council, Institute of Food Science, Avellino, Italy.
authors: Angelo
authors: A
authors: Facchiano
mesh_terms: D000975:Antioxidants / Q000494:pharmacology / Q000627:therapeutic use; D018890:Chemoprevention; D002851:Chromatography, High Pressure Liquid; D015179:Colorectal Neoplasms / Q000188:drug therapy* / Q000517:prevention & control*; D019295:Computational Biology; D015972:Gene Expression Regulation, Neoplastic / Q000187:drug effects; D053263:Gene Regulatory Networks / Q000187:drug effects; D006801:Humans; D027845:Malus / Q000737:chemistry*; D062105:Molecular Docking Simulation; D009363:Neoplasm Proteins / Q000378:metabolism*; D010936:Plant Extracts / Q000627:therapeutic use; D059808:Polyphenols / Q000494:pharmacology / Q000627:therapeutic use*
chemical_list: D000975:Antioxidants; D009363:Neoplasm Proteins; D010936:Plant Extracts; D059808:Polyphenols