Theoretical models for the conformations and the protonation of triacetonamine

¹Facultad de Farmacia y Alimentos, Universidad de la Habana, Cuba.

Journal of Computer-Aided Molecular Design

|December 1, 1990

Abstract:

In this paper we propose theoretical models for the conformations of triacetonamine and protonated triacetonamine (Vincubine, an anticancer chemotherapeutic agent) developed by quantum and molecular mechanics techniques. We discuss the theoretical factors which are involved in the stabilization of the conformations calculated by the MNDO, MM2 and COPEANE methods and show the relative percent abundance of each molecular shape. Graphic representations of the conformers are depicted.

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Abstract:

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