TWELVE CONFORMERS OF 4-FLUOROTHREONINE UNVEILED BY LASER ABLATION ROTATIONAL SPECTROSCOPY

Aguado, Raúl

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Description

Title

TWELVE CONFORMERS OF 4-FLUOROTHREONINE UNVEILED BY LASER ABLATION ROTATIONAL SPECTROSCOPY

Author(s)

Aguado, Raúl

Contributor(s)

• Alonso, José L.
• Puzzarini, Cristina
• Cozzi, Pier Giorgio
• Gualandi, Andrea
• Mancini, Giordano
• Spada, Lorenzo
• Lazzari, Federico
• Mata, Santiago
• Alonso, Elena R.
• León, Iker
• Potenti, Simone
• Fusè, Marco
• Barone, Vincenzo

Issue Date

2023-06-20

Keyword(s)

Structure determination

Abstract

Fluorinated amino acids are rare bio-organic compounds gaining great relevance in the pharmaceutical field. 4-fluoro- threonine (4FT) is the only natural fluoro amino acid discovered so far. The fluorination of the methyl group significantly increases the complexity of the already intricate conformational panorama of threonineᵃ, making any conformational study even more challenging. Guided by state-of-the-art machine-learning methodologiesᵇ and using a tandem of laser ablation rotational spectroscopies, up to twelve rotameric species have been discovered in the supersonic expansion of our experiments. These species have been ascribed to twelve of the thirteen low-energy predicted conformers based on rotational constants, nuclear quadrupole coupling constants, and dipole moment selection rules. These results again proved the potential of the laser ablation rotational spectroscopy techniques in structural studies of non-volatile solid biomolecules.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122634

DOI

https://doi.org/10.15278/isms.2023.7148

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