Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2014 Vol: 6 Issue: 11

Characterization, phase solubility studies and molecular modeling of Isoniazid and its �Ž�²-Cyclodextrin complexes

Abstract

Isoniazid, the first line anti-tuberculosis agent, and its complexes with β-cyclodextrin were investigated. The 1:1 stoichiometry ratio for the complex has been proposed based on Job’s plot and AL diagram from phase solubility studies. These results were further interpreted using PM3 semi-empirical method molecular modeling. The most optimum position of isoniazid was located at the center of β-cyclodextrin cavity with pyridine ring of isoniazid facing towards primary rim of β-cyclodextrin with minimum energy of -2.2990407 Hartree (-1442.67 kcal mol-1). Two intermolecular hydrogen bonds were formed and weak molecular interaction between β-cyclodextrin and isoniazid was detected. In conclusion, the theoretical results were in good agreement with experimental results.