title: Identification of new anti-Candida compounds by ligand-based pharmacophore virtual screening.
abstract: Candida albicans represents the most prevalent microbial population in mucosal and systemic infections, usually confined to severely immunocompromised people. Considering the increase of resistant strains and the demand for new antifungal drugs endowed with innovative mechanism of action, we performed a ligand-based virtual screening in order to identify new anti-Candida compounds. Starting from a large library of natural/semisynthetic products and several published synthesized compounds, three coumarin derivatives were discovered in silico as new hit compounds and submitted to the in vitro assay in order to confirm their predicted biological activity.
authors.affiliation: a Dipartimento Di Scienze Della Salute , Università "Magna Graecia" Di Catanzaro, Campus Universitario "S. Venuta" , Catanzaro , Italy .
authors.forename: Maria Concetta
authors.initials: MC
authors.lastname: Gidaro
authors.affiliation: a Dipartimento Di Scienze Della Salute , Università "Magna Graecia" Di Catanzaro, Campus Universitario "S. Venuta" , Catanzaro , Italy .
authors.forename: Stefano
authors.initials: S
authors.lastname: Alcaro
authors.affiliation: b Dipartimento Di Chimica E Tecnologie Del Farmaco , Sapienza Università Di Roma , Rome , Italy .
authors.forename: Daniela
authors.initials: D
authors.lastname: Secci
authors.affiliation: c Dipartimento Di Sanità Pubblica E Malattie Infettive , Sapienza University of Rome , Rome , Italy , and.
authors.forename: Daniela
authors.initials: D
authors.lastname: Rivanera
authors.affiliation: d Department of Pharmacy, "G. D'Annunzio" University of Chieti-Pescara , Chieti , Italy.
authors.forename: Adriano
authors.initials: A
authors.lastname: Mollica
authors.affiliation: d Department of Pharmacy, "G. D'Annunzio" University of Chieti-Pescara , Chieti , Italy.
authors.forename: Mariangela
authors.initials: M
authors.lastname: Agamennone
authors.affiliation: d Department of Pharmacy, "G. D'Annunzio" University of Chieti-Pescara , Chieti , Italy.
authors.forename: Letizia
authors.initials: L
authors.lastname: Giampietro
authors.affiliation: d Department of Pharmacy, "G. D'Annunzio" University of Chieti-Pescara , Chieti , Italy.
authors.forename: Simone
authors.initials: S
authors.lastname: Carradori
mesh_terms: D000935:Antifungal Agents / Q000737:chemistry / Q000494:pharmacology*; D002176:Candida albicans / Q000187:drug effects*; D008024:Ligands; D008826:Microbial Sensitivity Tests
chemical_list: D000935:Antifungal Agents; D008024:Ligands
keywords: (thiazol-2-yl)hydrazines; Candida; coumarin; ligand-based approach; virtual screening