title: Identification and characterization of new DNA G-quadruplex binders selected by a combination of ligand and structure-based virtual screening approaches.
abstract: Nowadays, it has been demonstrated that DNA G-quadruplex arrangements are involved in cellular aging and cancer, thus boosting the discovery of selective binders for these DNA secondary structures. By taking advantage of available structural and biological information on these structures, we performed a high throughput in silico screening of commercially available molecules databases by merging ligand- and structure-based approaches by means of docking experiments. Compounds selected by the virtual screening procedure were then tested for their ability to interact with the human telomeric G-quadruplex folding by circular dichroism, fluorescence spectroscopy, and photodynamic techniques. Interestingly, our screening succeeded in retrieving a new promising scaffold for G-quadruplex binders characterized by a psoralen moiety.
authors.affiliation: Dipartimento di Scienze della Salute, Università di Catanzaro, Campus "Salvatore Venuta", Viale Europa, 88100 Catanzaro, Italy.
authors.forename: Stefano
authors.initials: S
authors.lastname: Alcaro
authors.forename: Caterina
authors.initials: C
authors.lastname: Musetti
authors.forename: Simona
authors.initials: S
authors.lastname: Distinto
authors.forename: Margherita
authors.initials: M
authors.lastname: Casatti
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Zagotto
authors.forename: Anna
authors.initials: A
authors.lastname: Artese
authors.forename: Lucia
authors.initials: L
authors.lastname: Parrotta
authors.forename: Federica
authors.initials: F
authors.lastname: Moraca
authors.forename: Giosuè
authors.initials: G
authors.lastname: Costa
authors.forename: Francesco
authors.initials: F
authors.lastname: Ortuso
authors.forename: Elias
authors.initials: E
authors.lastname: Maccioni
authors.forename: Claudia
authors.initials: C
authors.lastname: Sissi
mesh_terms: D001703:Biophysics; D002942:Circular Dichroism; D005453:Fluorescence; D011564:Furocoumarins / Q000737:chemistry; D054856:G-Quadruplexes; D008024:Ligands; D013058:Mass Spectrometry; D009690:Nucleic Acid Conformation
chemical_list: D011564:Furocoumarins; D008024:Ligands