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Title: Theoretical study of inclusion complexation of tricylic antidepressant drugs with β-cyclodextrin
Authors: Jenita, M Jude
Prabhu, A Antony Muthu
Rajendiran, N
Keywords: Theoretical chemistry;Cyclodextrin;Tricyclic antidepressant drugs;Inclusion complex;Molecular recognition
Issue Date: Dec-2012
Publisher: NISCAIR-CSIR, India
Abstract: The inclusion process of four tricyclic antidepressant drugs (carbamazepine, imipramine, dothiepin and doxepin) with β-cyclodextrin (β-CD), as well as their possible interaction types have been investigated theoretically. The data suggest that these drugs are partially encapsulated into the β-CD cavity. The formation of the inclusion complex is predicted to be an enthalpy-driven process in gas phase. Different interactions between these drugs and β-CD should be also possible due to their negative binding energy though their distributions differ greatly. Comparative study of the interactions of these drugs with β-CD has been investigated and their obvious differences in binding energy and enthalpy change suggest that the β-CD can identify the stability of the complex.
Page(s): 1686-1694
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.51A(12) [December 2012]

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