Article

Molecular Engineering

, Volume 1, Issue 2, pp 153-160

A structural and pharmacological study of alkaloids of Vinca Minor

  • Yves G. SmeyersAffiliated withInstituto de Estructura de la Materia, CSIC
  • , Nadine J. SmeyersAffiliated withDepartamento de Química Orgánica, Universidad de Alcalá de Henares
  • , Juan J. RandezAffiliated withInstituto de Estructura de la Materia, CSIC
  • , A. Hernandez-LagunaAffiliated withInstituto de Estructura de la Materia, CSIC
  • , E. Galvez-RuanoAffiliated withDepartamento de Química Orgánica, Universidad de Alcalá de Henares

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Abstract

The three-dimensional structures of five indole alkaloids of Vinca (Vincamine, Vincamone, Apovincamine, Vincaminol, and Desoxyvincaminol) are determined theoretically and compared with the available experimental data. The main frame of all these compounds presents a similar structure: planar for the indole moiety, and pan-shaped centered on the C-3 atom for the second moiety. From this central atom a particularly active hydrogen atom points downwards. The main structural parameters obtained theoretically are compared with biological activities (arterial blood flow in brain). Some possible active centers, however, are proposed.

Key words

Alkaloids of Vinca Minor three-dimensional structure determination quantum mechanical AM1 calculations QSAR study