راضیه رضوی پاریزی

Molecular machines as carrier of tricyclic antidepressants drugs containing rotaxane with clomipramine, despramine and imipramine have been simulated in water by using B3LYP/6-311++G (2d, 2p) in the molecular dynamic method. Rotaxane - tricyclic antidepressant drug complexes have been evaluated extensively. Calculated thermodynamic parameters show that the adsorption is spontaneous and endothermic for all the complexes. The best adsorption ability of rotaxane to the antidepressants was obtained by computational simulation which fits rotaxane-imipramine and rotaxane-clomioramine. Calculated IR frequencies spectrum and quantum descriptors were established as well.