DFT Studies of the Molecluar Structure and Conformational Process of Tricyclic Antidepressants

Department of Chemistry, Islamic Azad University, Babol Branch, P.O. Box 755, Iran
E-mail: haghdadim@yahoo.com


Trimipramine, imipramine, amitriptyline, desipramine and doxepine were subjected to ab initio (HF/6-31G(d)) and DFT ((b3lyp/6-31G(d) and (b3lyp/6-311+G(d)) computation. Molecular geometries and the activation energies for ring inversions were determined with full geometry optimizations. Results obtained reveals that the changes of side-chain conformation, the angle value between two phenyl rings and the type of N-amine on side-chain can be affected on drug activity.

Tricyclic antidepressants, DFT calculation, Drug activity.
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  • Asian J. Chem. /
  •  2008 /
  •  20(5) /
  •  pp 3331-3340