title: Shape-dependent effects in a series of aromatic nitro compounds acting as mutagenic agents on S. typhimurium TA98.
abstract: The steric properties modulating the mutagenic activity on S. typhimurium TA98 of a set of nitroaromatic compounds have been investigated using the CoMFA method. In addition to steric probe-ligand interaction energies, the overall lipophilicity and the energy of the lowest occupied molecular orbital have been employed as molecular descriptors.
authors.affiliation: Dipartimento di Chimica Farmaceutica e Tossicologica, Universitä degli Studi di Napoli Federico II, Naples (Italy).
authors.forename: G
authors.initials: G
authors.lastname: Caliendo
authors.forename: C
authors.initials: C
authors.lastname: Fattorusso
authors.forename: G
authors.initials: G
authors.lastname: Greco
authors.forename: E
authors.initials: E
authors.lastname: Novellino
authors.forename: E
authors.initials: E
authors.lastname: Perissutti
authors.forename: V
authors.initials: V
authors.lastname: Santagada
mesh_terms: D008968:Molecular Conformation; D015394:Molecular Structure; D009152:Mutagenicity Tests; D009153:Mutagens / Q000737:chemistry* / Q000494:pharmacology*; D009574:Nitro Compounds / Q000737:chemistry* / Q000494:pharmacology*; D012044:Regression Analysis; D012486:Salmonella typhimurium / Q000187:drug effects*; D013329:Structure-Activity Relationship
chemical_list: D009153:Mutagens; D009574:Nitro Compounds