Mini-Reviews in Medicinal Chemistry, Vol 18, No 2 (2018)

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COMPUTATIONAL STUDIES FOR THE ELUCIDATION OF THE ENANTIOMER ELUTION ORDER IN CHIRAL CHROMATOGRAPHY SYSTEMS

Dr. Federica Ianni, Dr. Andrea Carotti, Dr. Roccaldo Sardella, Prof. Antonio Macchiarulo, Ms. Lucia Pucciarini, Prof. Benedetto Natalini

Abstract


In the last few decades, there has been a significant increase in the development of chiral compounds. Thus, access to enantiomerically pure compounds is currently a major focus of pharmaceutical research and, in particular, chiral HPLC separations have gained great importance for semi-preparative and industrial isolation of enantiopure compounds. Chemoinformatic procedures as well as molecular modelling and quantum chemistry techniques can be successfully applied to address chirality related problems especially when enantiomerically pure reference standards are missing. In this framework, with the aim to explain the molecular basis of the enantioselective retention, we performed computational studies to rationalize the enantiomer elution order with both low- and high-molecular weight chiral selectors. Semi-empirical and quantum mechanical computational procedures were successfully applied in the domains of chiral ligand exchange and chiral ion-exchange chromatography, as well as in studied dealing with the use of polysaccharide-based enantioresolving materials.

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