A5028153650- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Molecular spectroscopy and chirality
- Chemical Synthesis and Analysis
- Molecular Sensors and Ion Detection
- Luminescence and Fluorescent Materials
- Analytical Chemistry and Chromatography
- Metabolomics and Mass Spectrometry Studies
- Protein Structure and Dynamics
- Supramolecular Self-Assembly in Materials
- Spectroscopy and Quantum Chemical Studies
- Synthesis and Properties of Aromatic Compounds
- Carbohydrate Chemistry and Synthesis
- Hemoglobin structure and function
- DNA and Nucleic Acid Chemistry
- Alkaloids: synthesis and pharmacology
- Spectroscopy Techniques in Biomedical and Chemical Research
- Electron Spin Resonance Studies
- Click Chemistry and Applications
- Photosynthetic Processes and Mechanisms
- Malaria Research and Control
- Antibiotics Pharmacokinetics and Efficacy
- Neonatal Health and Biochemistry
- Antimicrobial Resistance in Staphylococcus
- Crystallography and molecular interactions
University of Antwerp
2020-2023
Province of Antwerp
2021
Artemisinin and two of its derivatives, dihydroartemisinin artesunate, front line drugs against malaria, were studied using Raman optical activity (ROA), vibrational circular dichroism (VCD) experiments density functional theory (DFT) calculations.
Abstract Synthetically straightforward π‐extension of helically chiral N,N,O,O ‐boron chelated borondipyrromethenes (BODIPYs) has been achieved by incorporation naphthyl rings into the BODIPY 3‐ and 5‐positions. The effect this extension on photophysical chiroptical properties is strongly dependent regiochemistry substituents ( 4 exo , lin endo ). most helicene‐like regioisomer a near infra‐red (NIR) emitter λ em max =751 nm) with an emission band between 675–875 nm, displaying circularly...
Structural elucidation has always been challenging, and misassignment remains a stringent issue in the field of natural products. The growing interest discovering unknown, complex structures accompanies increasing awareness concerning misassignments community. combination various spectroscopic methods with molecular modeling gained popularity recent years. In this work, we demonstrated, for first time, its power to fully elucidate 2-dimensional 3-dimensional two epimers an epimeric mixture...
Abstract A new family of boron(III) chelates is introduced whereby molecular chirality, confirmed by circular dichroism, imported during synthesis such that isolation the diastereoisomers does not require separation procedures. The photophysical properties two members have been examined: N,O,O ‐salicylaldehyde‐based derivative shows pronounced intramolecular charge‐transfer character in fluid solution and weakly fluorescent, with a large Stokes shift. corresponding...
Raman optical activity tackles the complex conformational space of glycopeptide antibiotics.
The capabilities of machine learning models to extract the absolute configuration a series compounds from their vibrational circular dichroism spectra have been demonstrated. important spectral areas are identified.
Abstract The glycopeptide vancomycin has an antimicrobial effect by halting the synthesis of bacterial cell‐wall binding D‐Ala‐D‐Ala peptide motif precursor Lipid II. This interaction been extensively investigated using techniques such as XRD and NMR. Here, complexed with Ala‐ γ Glu‐Lys‐D‐Ala‐D‐Ala (the pentapeptide part II) is studied means Raman optical activity (ROA) spectroscopy. Where for conventional structural elucidation techniques, direct study a drug‐biological target complex...
The relative stereochemistry of organic molecules can be determined by comparing theoretical and experimental infrared (IR) spectra all isomers assessing the best match. For this purpose, we have recently developed IR alignment (IRSA) algorithm for automated optimal alignment. IRSA provides a set quantitative metrics to identify candidate structure that agrees with spectrum. While correct diastereomer could tested sets rigid flexible molecules, two issues were identified more complex...
Chiral bis-N,N,O,O-boron chelated BOPHY dyes are produced in a one-pot reaction of (1E,2E)-1,2-bis((3,5-dimethyl-1H-pyrrol-2-yl)methylene)hydrazine, boron tribromide, and an unsymmetrically substituted catechol derivative. Remarkably, the case methyl 2,3-dihydroxybenzoate chiral, racemic diastereoisomeric bis-boron chelate is formed with complete stereoselectivity. In contrast, corresponding 3,5-di-tert-butylcatechol produces 3:1 ratio meso (achiral) diastereoisomers. These chelates display...
Understanding the conformational preferences of free ligands in solution is often necessary to rationalize structure-activity relationships drug discovery. Herein, we examine behavior an epimeric pair side-chain stapled peptides that inhibit FAD dependent amine oxidase lysine specific demethylase 1 (LSD1). The differ only at a single stereocenter, but display major difference binding affinity. Their Raman optical activity (ROA) spectra are most likely dominated by C-terminus, obscuring...
Advanced spectroscopic analysis shows that ferric M. acetivorans protoglobin selectively binds nitric oxide under nitrite-rich conditions in which many globins show nitrite coordination and haem greening, highlighting its resilience to RNS.
Vibrational circular dichroism (VCD) and Raman optical activity (ROA) are two spectroscopic techniques that sensitive towards the conformational behaviour of molecules, often complementary herein. In this work we pursue determination ensemble antibiotic glycopeptide vancomycin in DMSO through comparison experimental computational spectra, both for VCD ROA. ROA is found to be highly suitable task, identifying an strongly resembles NMR conformation. case VCD, however, a too high sensitivity...
The antibiotic glycopeptide class, of which vancomycin is the original compound, has received due attention over past few decades in search antibiotics to overcome resistances developed by bacteria. Crucial for understanding and further development glycopeptides that possess desired antibacterial effects determination their conformational behavior, as this sheds light on mechanism action compound. Among others, vibrational optical activity (VOA) techniques (vibrational circular dichroism...