A Computational Study of Chiral Separation of Tryptophan by using cyclodextrin

Abstract

The role of chirality has become firmly established in the pharmaceutical industry because around 56% of the drugs currently in use are chiral compounds and about 88% of these chiral synthetic drugs are racemic mixtures. The two enantiomers of chiral drugs may possess different pharmacological activity, potency, and mode of action. Besides, the therapeutic inactive enantiomer sometimes shows unwanted effects, antagonistic function and even toxic effects; therefore, the development of pure enantiomer drugs is of immense importance. Our objective of this research is computational studies directed toward understanding chiral recognition mechanism so as to assist in the design of enhanced chiral selectors. Here, a molecular simulation study is presented for the chiral separation of L/D-tryptophan aqueous mixture by N2-cyclodextrin film. The mechanism responsible for the enantio-discrimination is explored at the molecular scale including the preferential binding and the intermolecular forces between the analyte molecule and N2-cyclodextrin.