title: Correlation of calculated molecular orbital energies of some phenothiazine compounds with MDR reversal properties.
abstract: Molecular orbital energies of energetically minimized series of extended aromatic and aminoalkyl side chain substituted phenothiazine compounds have been considered with respect to charge transfer (CT) binding properties to P-glycoprotein (P-gp) amino acids of the first P-gp loop. A dependency of decreasing energies of lowest unoccupied orbitals (E(lumo)) with reduced CT binding properties to an increasing P-gp mediated multidrug resistance (MDR) has been found for the extended aromatic compounds.
authors.affiliation: Department of Pharmacy, Institute of Pharmaceutical Chemistry, Martin-Luther University Halle-Wittenberg, Germany. hilgeroth@pharmazie.uni-halle.de
authors.forename: Andreas
authors.initials: A
authors.lastname: Hilgeroth
authors.forename: Annamária
authors.initials: A
authors.lastname: Molnár
authors.forename: Josef
authors.initials: J
authors.lastname: Molnár
authors.forename: Burkhardt
authors.initials: B
authors.lastname: Voigt
mesh_terms: D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1 / Q000235:genetics / Q000378:metabolism; D000818:Animals; D000970:Antineoplastic Agents / Q000138:chemical synthesis* / Q000494:pharmacology*; D045744:Cell Line, Tumor; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D018432:Drug Resistance, Multiple; D019008:Drug Resistance, Neoplasm; D005453:Fluorescence; D007202:Indicators and Reagents; D016399:Lymphoma, T-Cell / Q000188:drug therapy / Q000473:pathology; D051379:Mice; D010640:Phenothiazines / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1; D000970:Antineoplastic Agents; D007202:Indicators and Reagents; D010640:Phenothiazines