Research Interest areas:
Protein crystallography
The crystal structure of the cytoplasmic cyclophilin-A, a peptidyl-prolyl isomerase, from Azotobacter vinelandii (AvCyPA) complexed with a synthetic tetrapeptide at 2.0 Å resolution. The diffraction pattern (1) from a bipyramidal shaped crystal of the protein indicates a tetragonal space group. The crystal structure of the AvCyPA/suc-AlaPheProPhe-pNA complex (PDB entry: 3T1U) (2) was solved by molecular replacement method and the protein-ligand interaction is visualized and analyzed with LigPlot (3).
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Inclusion chemistry
Our laboratory focuses extensively on the supramolecular chemistry of cyclodextrins and their applications in food science. A major line of investigation concerns the encapsulation of bioactive compounds derived from food ingredients, essential oils, and natural products with the aim of enhancing stability, solubility, and controlled release. Beyond these physicochemical benefits, such systems demonstrate antimicrobial properties with prolonged activity due to encapsulation, as well as enhanced antioxidant potential, making them highly valuable in food preservation and functional food applications. Specific studies have explored the inclusion of thymol and carvacrol from oregano, naringenin from citrus fruits, geraniol and eugenol from aromatic plants, citral and citronellol from lemongrass (2), nerolidol from propolis, thujone and eucalyptol from sage, as well as fatty acids such as oleic, linoleic, and arachidic acid. In parallel, our group investigates the use of cyclodextrins for enantioseparation of racemic mixtures, particularly in essential oil derivatives, opening new avenues for their application in food chemistry, flavor design, and nutraceutical development.
A second core research direction concerns the study of cyclodextrin complexes with pharmaceutical compounds and natural products of therapeutic relevance. Our work combines experimental and computational approaches, integrating X-ray crystallography, NMR, FT-IR, MS, SEM, DSC, and molecular dynamics simulations. Notable examples include the encapsulation of gefitinib in modified cyclodextrins and evaluation of its activity against neuroblastoma cell lines, as well as the study of cannabidiol complexes with native and modified β-cyclodextrins and their impact on glioblastoma and rhabdomyosarcoma models. Structural investigations of piperine and capsaicin complexes have also been performed for potential applications in colon and neuronal cancer therapies. Furthermore, the cholesterol–β-cyclodextrin complex (1) represents essential biomedical research toward lipid removal from biological systems, while the inclusion of steroidal hormones such as progesterone and estradiol provides deeper insight into hormone–CD interactions with implications for drug delivery and controlled release.
Beyond food and pharmaceuticals, our research extends to agrochemicals and environmental protection. A representative example is the inclusion complex of indole-3-butyric acid (IBA) with β-cyclodextrin, which enhances the bioactivity of this molecule as a plant growth regulator. In addition, we explore the encapsulation of herbicides such as 2,4-D and 2,4,5-T in cyclodextrin systems as a strategy for their removal from soil, thereby reducing ecological risks and contributing to sustainable agricultural practices.
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