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.