title: [The connection of the electronic structure and biological activity of various derivatives of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine].
abstract: Electron structure of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) and some of its analogs--the substrates of monoaminooxidase--substituted by phenyl cycles was studied by semiempiric quantum-chemical CNDOR, MINDOB methods. The relationship between the obtained electron and conformation parameters (orientation of the phenyl ring in particular) and biological activity of the compounds under consideration is discussed. A comparative analysis of the distribution pattern of the electron density for the MPTP molecule calculated by the above methods showed a good agreement between the results obtained.
authors.forename: M F
authors.initials: MF
authors.lastname: Kiselev
authors.forename: S N
authors.initials: SN
authors.lastname: Shcherbo
authors.forename: Iu V
authors.initials: IuV
authors.lastname: Siniakov
authors.forename: L N
authors.initials: LN
authors.lastname: Kriukov
mesh_terms: D004583:Electrons; D008968:Molecular Conformation; D008995:Monoamine Oxidase / Q000378:metabolism*; D013329:Structure-Activity Relationship; D013379:Substrate Specificity
chemical_list: D008995:Monoamine Oxidase
vernacular_title: Sviaz' élektronnoĭ struktury i biologicheskoĭ aktivnosti nekotorykh proizvodnykh 1-metil-4-fenil-1,2,3,6-tetragidropiridina.