Abstract
Due to the advancement in chiral synthesis and separation technology and the new regulatory policies for chiral pharmaceuticals several manufacturers are replacing the previously marketed racemate chemicals with single enantiomeric products, the so called chiral switch. Though 25% of agrochemicals are chiral in nature, most of them are sold as racemates or enantiomer enriched products. Chiral pesticides and some of the pharmaceuticals reach the human food chain as pollutants. Stereoisomers (enantiomers and diastereoisomers) not only differ from one another in their medicinal effects, but also in their phramacokinectic (adsorption, distribution, biotransformation and excretion) profiles and toxicological properties. Several recent attempts have been reported in the literature on developing mathematical models to predict the properties of chiral molecules from structure and such methods utilized numerical characterization. A comparison of different mathematical approaches on the numerical characterization of molecules with chiral center(s) and a brief background on the importance of stereochemistry in pharmacology, agrochemistry and environmental toxicology is presented.
Keywords: Chirality, chirality measures, chirality index, enantiomers, diastereoisomers, quantitative structure-activity relationship, chiral synthesis, single enantiomeric products, Stereoisomers, phramacokinectic, plane of polarized light, D/L system, enantiotopic, prochiral
Current Topics in Medicinal Chemistry
Title: Numerical Descriptors for the Characterization of Chiral Compounds and their Applications in Modeling Biological and Toxicological Activities
Volume: 11 Issue: 7
Author(s): Ramanathan Natarajan and Subhash C. Basak
Affiliation:
Keywords: Chirality, chirality measures, chirality index, enantiomers, diastereoisomers, quantitative structure-activity relationship, chiral synthesis, single enantiomeric products, Stereoisomers, phramacokinectic, plane of polarized light, D/L system, enantiotopic, prochiral
Abstract: Due to the advancement in chiral synthesis and separation technology and the new regulatory policies for chiral pharmaceuticals several manufacturers are replacing the previously marketed racemate chemicals with single enantiomeric products, the so called chiral switch. Though 25% of agrochemicals are chiral in nature, most of them are sold as racemates or enantiomer enriched products. Chiral pesticides and some of the pharmaceuticals reach the human food chain as pollutants. Stereoisomers (enantiomers and diastereoisomers) not only differ from one another in their medicinal effects, but also in their phramacokinectic (adsorption, distribution, biotransformation and excretion) profiles and toxicological properties. Several recent attempts have been reported in the literature on developing mathematical models to predict the properties of chiral molecules from structure and such methods utilized numerical characterization. A comparison of different mathematical approaches on the numerical characterization of molecules with chiral center(s) and a brief background on the importance of stereochemistry in pharmacology, agrochemistry and environmental toxicology is presented.
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Cite this article as:
Natarajan Ramanathan and C. Basak Subhash, Numerical Descriptors for the Characterization of Chiral Compounds and their Applications in Modeling Biological and Toxicological Activities, Current Topics in Medicinal Chemistry 2011; 11 (7) . https://dx.doi.org/10.2174/156802611795165197
DOI https://dx.doi.org/10.2174/156802611795165197 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
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