title: A Comparative Docking Strategy to Identify Polyphenolic Derivatives as Promising Antineoplastic Binders of G-quadruplex DNA c-myc and bcl-2 Sequences.
abstract: Polyphenols are compounds ubiquitously expressed in plants and used for their multiple healthy effects in humans as anti-inflammatory, antimicrobial, antiviral, anticancer and immunomodulatory agents. Due to their ability to modulate the activity of multiple targets involved in carcinogenesis, polyphenols can be employed to inhibit the growth of cancer cells. Several studies reported their high affinity to different G-quadruplex DNA structures, including the oncogene promoters c-myc and bcl-2. In this work we applied a structure-based virtual screening approach in order to screen a database of polyphenolic derivatives and human metabolites against both c-myc and bcl-2 DNA G-quadruplex structures. A Delphinidine derivative was identified as the best "dual" candidate and, after molecular dynamics simulations, resulted able to well stabilize both receptors.
authors.affiliation: Università degli Studi "Magna Graecia" di Catanzaro, Dipartimento di Scienze della Salute, Campus "Salvatore Venuta", Viale Europa, 88100, Catanzaro, Italy.
authors.forename: Giosuè
authors.initials: G
authors.lastname: Costa
authors.affiliation: Università degli Studi "Magna Graecia" di Catanzaro, Dipartimento di Scienze della Salute, Campus "Salvatore Venuta", Viale Europa, 88100, Catanzaro, Italy.
authors.forename: Roberta
authors.initials: R
authors.lastname: Rocca
authors.affiliation: Università degli Studi "Magna Graecia" di Catanzaro, Dipartimento di Scienze della Salute, Campus "Salvatore Venuta", Viale Europa, 88100, Catanzaro, Italy. fmoraca@unicz.it.
authors.forename: Federica
authors.initials: F
authors.lastname: Moraca
authors.affiliation: Università degli Studi "Magna Graecia" di Catanzaro, Dipartimento di Scienze della Salute, Campus "Salvatore Venuta", Viale Europa, 88100, Catanzaro, Italy.
authors.forename: Carmine
authors.initials: C
authors.lastname: Talarico
authors.affiliation: Università degli Studi "Magna Graecia" di Catanzaro, Dipartimento di Scienze della Salute, Campus "Salvatore Venuta", Viale Europa, 88100, Catanzaro, Italy.
authors.forename: Isabella
authors.initials: I
authors.lastname: Romeo
authors.affiliation: Università degli Studi "Magna Graecia" di Catanzaro, Dipartimento di Scienze della Salute, Campus "Salvatore Venuta", Viale Europa, 88100, Catanzaro, Italy.
authors.forename: Francesco
authors.initials: F
authors.lastname: Ortuso
authors.affiliation: Università degli Studi "Magna Graecia" di Catanzaro, Dipartimento di Scienze della Salute, Campus "Salvatore Venuta", Viale Europa, 88100, Catanzaro, Italy.
authors.forename: Stefano
authors.initials: S
authors.lastname: Alcaro
authors.affiliation: Università degli Studi "Magna Graecia" di Catanzaro, Dipartimento di Scienze della Salute, Campus "Salvatore Venuta", Viale Europa, 88100, Catanzaro, Italy.
authors.forename: Anna
authors.initials: A
authors.lastname: Artese
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology*; D004247:DNA / Q000378:metabolism*; D054856:G-Quadruplexes / Q000187:drug effects*; D006801:Humans; D062105:Molecular Docking Simulation / Q000379:methods; D056004:Molecular Dynamics Simulation; D059808:Polyphenols / Q000737:chemistry / Q000494:pharmacology*; D019253:Proto-Oncogene Proteins c-bcl-2 / Q000378:metabolism*; D016271:Proto-Oncogene Proteins c-myc / Q000378:metabolism*
chemical_list: D000970:Antineoplastic Agents; D059808:Polyphenols; D019253:Proto-Oncogene Proteins c-bcl-2; D016271:Proto-Oncogene Proteins c-myc; D004247:DNA
keywords: Docking; G-Quadruplexes; Oncogenic promoters; Polyphenols; Virtual screening