Abstract:
Enantiomerically pure compounds are highly demanded by the pharmaceutical, agrochemical, food additives, fragrances, and catalysts industries. Their separations require appropriate technique and the problem arise with the selection of appropriate systems of chiral selector-selectand combinations. The identification of suitable selectors for separating enantiomers requires considerable experimentation which is highly demanding with respect to time, material and labor. With the help of molecular modeling, the researchers can visualize three-dimensional structures of any chemical compounds in any kind of simulated environment, allowing them to study their physical and chemical properties. In this study, two chiral systems are studied ; the chemical system consisting of beta-cyclodextrin (chiral host) and nicotine enantiomers (chiral guests), and the biological system consisting of wild-type and mutant pfDHFR (chiral hosts) and cycloguanil derivatives enantiomers (chiral ligands). The research aims to study the effect of stereochemistry in chiral hosts on the chiral guests and to predict their enantioselectivity as the potential chiral selector. The findings indicate the potential use of both beta-cyclodextrin and pfDHFR as the chiral selectors in separating nicotine and cycloguanil derivatives enantiomers, respectively.
Thammasat University. Thammasat University Library