Combination of Molecular Dynamics and Quantitative Structure Enantioselective Relationships (QSER) models to elucidate enantiorecognition mechanisms on polysaccharide and antibiotic based chiral selectors

Project Details

Description

More than 60% of the newly commercialized drugs possess chiral
properties. Since one enantiomer in a racemic mixture can be
ineffective or toxic, strict guidelines are defined for the development
of a chiral drug, strongly favouring enantiopure drugs. For this
reason, the separation of chiral drug molecules is an intensively
studied domain, and the separations are mostly performed using
chromatographic techniques. Chiral stationary phases that employ
polysaccharide derivatives or macrocyclic antibiotics as chiral
selectors have the broadest enantioselectivity. However, of all
selector types, their enantiorecognition mechanisms are currently the
least understood. This project will focus on creating Quantitative
Structure Enantioselective Relationship models to distinguish
between the retentions of enantiomers and to gain insights in the
recognition mechanisms on these selectors in reversed-phase liquid
chromatography and supercritical fluid chromatography conditions.
By means of Computational Fragment- Based Drug Design,
fundamental insights into the recognition process will be used to
guide the development of appropriate chiral molecular descriptors,
which will be inserted in the QSER models. This will allow identifying
the most important descriptors, responsible for enantiorecognition on
a given chiral stationary phase. If good models are obtained, they will
also allow prediction of the best chromatographic system to enable
the separation of new chiral compounds.
AcronymFWOAL1041
StatusActive
Effective start/end date1/01/2231/12/25

Keywords

  • Enantiorecognition mechanism
  • Computational Fragment-Based Drug Design
  • Quantitative Structure Enantioselective Relationship

Flemish discipline codes in use since 2023

  • Analytical separation and detection techniques
  • Separation techniques
  • Instrumental methods
  • Biomolecular modelling and design
  • Chemometrics

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