University of Valencia logo Logo Multivariate and Multicomponent Analysis - Quality and High-throughput Bioanalysis (GAMM-CyBAR) Logo del portal

Lines of research

 
  • The development of artificial intelligence techniques to model the enantioresolution of chiral compounds in chromatographic systems.
  • The development of Smart Recommendation Systems to help select the optimal chromatographic system (a combination of stationary and mobile phases) for the chiral separation of new compounds.
  • The development of molecular bio interaction models using methods of computational simulation, such as Molecular Docking.
  • The development of in silico and in quimico methodologies for the study of selective and non-selective xenobiotic-membrane and xenobiotic-bio macromolecule interactions.
    • Multivariate models have been developed for the description, classification and prediction of pharmacological properties of 11 therapeutic drug groups, of eco toxicological parameters from 7 pesticide families for the estimation of the partitioning of xenobiotics across different biological barriers such as gastrointestinal tract, skin, cornea and blood-brain barrier, for the estimation of the bio concentration factor and the water/soil partition coefficient of pesticides, for the prediction of drug biodegradability from chromatographic and electrophoretic retention data.
    • New experimental methodologies and mathematical models have been developed for the characterisation of the selective interactions (enantio) of chiral and achiral xenobiotics with plasmatic proteins and of chiral xenobiotics with the metabolic enzyme cytochrome P-450.
  • The development of in vitro methodologies to selectively evaluate the organic pollutants biodegradability.
  • The development of chiral separation methodologies:
    • Chromatographic and electrophoretic methodologies have been developed for the separation of the enantiomers from over 80 chiral compounds.
    • Models have been developed to evaluate the capacity of different chiral selectors for the separation of enantiomers, from chromatographic and electrophoretic data retention and from structural data.
    • Optimal multivariate and multi-response experimental designs have been used with the objective of reducing the experimental effort and the reagent consumption, aside from considering inter-variable interactions in the chiral and achiral studies.