University of Illinois Urbana-Champaign

The Rotational Spectrum Of Sulfanilamide And Its Hydrated Cluster

Mato, Sergio

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RL01_1.pptx
6471.pdf

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https://hdl.handle.net/2142/116898

Description

Title
The Rotational Spectrum Of Sulfanilamide And Its Hydrated Cluster
Author(s)
Mato, Sergio
Contributor(s)
  • León, Iker
  • Alonso, José L.
  • Aguado, Raúl
Issue Date
2022-06-23
Keyword(s)
Structure determination
Abstract
Sulfanilamide (SA, 4-aminobenzenesulfonamide) is an antibacterial drug that interferes with the conversion of para-aminobenzoic acid (PABA) to folate, preventing the synthesis of folic acid (vitamin B9), essential in multiple carbon transfer reactions. Due to its importance, in this work, we characterize sulfanilamide in the isolation conditions of a supersonic expansion using Fourier transform microwave techniques assisted by laser ablation. A single conformer of the bare molecule, stabilized by an N-H•••O=S intramolecular interaction of the sulfonyl group, has been detected. Because the docking process is controlled by the difference in Gibbs free energy between the ligands solvated by the extracellular medium and the ligand interacting with the receptor’s active site, we have also studied the sulfanilamide’s microsolvation process. Interestingly, a single water molecule is enough to trigger a conformational switch.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116898
DOI
https://doi.org/10.15278/isms.2022.RL01
Copyright and License Information
Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY