[The connection of the electronic structure and biological activity of various derivatives of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine].
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.
Kiselev
M F
MF
Shcherbo
S N
SN
Siniakov
Iu V
IuV
Kriukov
L N
LN
D004583:Electrons; D008968:Molecular Conformation; D008995:Monoamine Oxidase / Q000378:metabolism*; D013329:Structure-Activity Relationship; D013379:Substrate Specificity
D008995:Monoamine Oxidase
Sviaz' élektronnoĭ struktury i biologicheskoĭ aktivnosti nekotorykh proizvodnykh 1-metil-4-fenil-1,2,3,6-tetragidropiridina.