title: Photoabsorption spectra of a natural polyphenol compound for therapeutic applications: the protocatechuic acid in dilute water solution at room temperature.
abstract: The UV-Vis absorption spectra of the protocatechuic acid, a potential new drug for the treatment of cancerous tumors and central nervous diseases, is for the first time fully reproduced in water solution at room temperature; these results open up the routes to integrated experimental/simulated studies in order to identify characteristic spectroscopic features of such a molecule and its derivatives within different hosting receptors in nature.
authors.affiliation: CASPUR, Supercomputing Centre for University and Research, via dei Tizii 6/b, 00185 Rome, Italy. costantino.zazza@caspur.it
authors.forename: Costantino
authors.initials: C
authors.lastname: Zazza
authors.forename: Nico
authors.initials: N
authors.lastname: Sanna
mesh_terms: D005419:Flavonoids / Q000737:chemistry* / Q000627:therapeutic use; D062385:Hydroxybenzoates / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D010636:Phenols / Q000737:chemistry* / Q000627:therapeutic use; D059808:Polyphenols; D013056:Spectrophotometry, Ultraviolet; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D005419:Flavonoids; D062385:Hydroxybenzoates; D010636:Phenols; D059808:Polyphenols; D014867:Water; C009091:protocatechuic acid