title: Electronic structure and cytotoxic activity of "half-mustard type" phenothiazines by MM3 and PM3 methods.
abstract: Among 54 cancer cell lines, colon-cancer cells were the most sensitive to six "half-mustard type" phenothiazines [7-12], followed by leukemia, melanoma, prostate-, CNS-, breast-, lung-, renal and ovarian cancer cells. The distribution of electrostatic potential (ESP) of "half-mustard type" phenothiazines [7-12] suggests that the ESP surface of urea site is important for the interaction between "half-mustard type" phenothiazines [7-12] and target cancer cell structures (or DNA base sequence). Actually, the urea site of "half-mustard type" phenothiazines displayed extensive variability in the energy of lone pair orbital and net atomic charges of N1, 0 and N3 atoms.
authors.affiliation: Faculty of Science, Josai University, Saitama, Japan. Tkuri@josai.ac.jp
authors.forename: T
authors.initials: T
authors.lastname: Kurihara
authors.forename: K
authors.initials: K
authors.lastname: Nojima
authors.forename: H
authors.initials: H
authors.lastname: Sakagami
authors.forename: N
authors.initials: N
authors.lastname: Motohashi
authors.forename: J
authors.initials: J
authors.lastname: Molnár
mesh_terms: D000465:Algorithms; D003110:Colonic Neoplasms / Q000473:pathology; D004583:Electrons; D006801:Humans; D007928:Lethal Dose 50; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009150:Mustard Compounds / Q000737:chemistry* / Q000494:pharmacology*; D010640:Phenothiazines / Q000737:chemistry* / Q000494:pharmacology*; D012044:Regression Analysis; D055672:Static Electricity; D013329:Structure-Activity Relationship; D014407:Tumor Cells, Cultured
chemical_list: D009150:Mustard Compounds; D010640:Phenothiazines