title: Quantum chemical- and 3-D-QSAR (CoMFA) studies of benzalacetones and 1,1,1-trifluoro-4-phenyl-3-buten-2-ones.
abstract: The inhibitory effect (IC(50)) of the title compounds on UV-induced mutagenesis in Escherichia coli WP2uvrA was analyzed quantitatively by using various quantum chemical descriptors and also by the CoMFA method: both approaches provided results of similar quality. The activity was shown to be increased by electron-withdrawing substituents and also by hydrogen-bonding between 2-hydroxy group and the bio-component.
authors.affiliation: Kobe Pharmaceutical University, Motoyamakita-machi, Higashinadaku, Kobe 658-8558, Japan. yamagami@kobepharma-u.ac.jp
authors.forename: Chisako
authors.initials: C
authors.lastname: Yamagami
authors.forename: Noriko
authors.initials: N
authors.lastname: Motohashi
authors.forename: Miki
authors.initials: M
authors.lastname: Akamatsu
mesh_terms: D016587:Antimutagenic Agents / Q000737:chemistry / Q000494:pharmacology; D002074:Butanones / Q000737:chemistry* / Q000494:pharmacology; D004583:Electrons; D004926:Escherichia coli / Q000235:genetics / Q000528:radiation effects; D006860:Hydrogen Bonding; D020128:Inhibitory Concentration 50; D016296:Mutagenesis / Q000187:drug effects / Q000528:radiation effects; D021281:Quantitative Structure-Activity Relationship; D014466:Ultraviolet Rays
chemical_list: D016587:Antimutagenic Agents; D002074:Butanones; C059358:1,1,1-trifluoro-4-phenylbutan-2-one; C025383:benzylideneacetone