A solvent-mediated conformational switch in sulfanilamide
| Autor: | Sergio Mato, Santiago Mata, José Luis Alonso, Iker León, Raúl Aguado |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Physical Chemistry Chemical Physics. 24:24032-24038 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/d2cp03367d |
| Popis: | Sulfanilamide, a widely used antibacterial drug, has been brought into the gas phase using laser ablation techniques, and its structure has been characterized in the isolated conditions of a supersonic expansion using Fourier transform microwave techniques. A single conformer stabilized by an N-H⋯OS intramolecular interaction in an equatorial disposition has been unequivocally characterized. To emulate the microsolvation process, we studied its hydrated cluster. The results show that a single water molecule alters the conformational preference and forces sulfanilamide to switch from its initial eclipsed configuration to a staggered disposition. The observed hydrated cluster adopts a structure in which water forms three hydrogen bonds with sulfanilamide stabilizing the molecule. |
| Databáze: | OpenAIRE |
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