title: Structural characteristics of novel symmetrical diaryl derivatives with nitrogenated functions. Requirements for cytotoxic activity.
abstract: In an attempt to discover the essential features that would allow us to explain the differences in cytotoxic activity shown by a series of symmetrical diaryl derivatives with nitrogenated functions, we have studied by molecular modelling techniques the variation in Log P and conformational behaviour, in terms of structural modifications. The Log P data--although they provide few clues concerning the observed variability in activity--suggest that an initial separation of active and inactive compounds is possible based on this parameter. The subsequent study of the conformational behaviour of the compounds, selected according to their Log P values, showed that the active compounds preferentially display an extended conformation and inactive ones are associated with a certain type of folding, with a triangular-type conformation adopted in these cases.
authors.affiliation: Sección de Modelización Molecular, Departamento de Química Orgánica y Farmacéutica, University of Navarra, Pamplona, Spain. mfont@unav.es
authors.forename: María
authors.initials: M
authors.lastname: Font
authors.forename: Elena
authors.initials: E
authors.lastname: Ardaiz
authors.forename: Lucia
authors.initials: L
authors.lastname: Cordeu
authors.forename: Elena
authors.initials: E
authors.lastname: Cubedo
authors.forename: Jesús
authors.initials: J
authors.lastname: García-Foncillas
authors.forename: Carmen
authors.initials: C
authors.lastname: Sanmartin
authors.forename: Juan-Antonio
authors.initials: JA
authors.lastname: Palop
mesh_terms: D001555:Benzene Derivatives / Q000138:chemical synthesis* / Q000633:toxicity*; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D008958:Models, Molecular; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D001555:Benzene Derivatives; D009584:Nitrogen