Conformational analysis and spectroscopic properties of antichagasic nifurtimox.
Conformational analysis
Density functional theory
Mid-infrared spectroscopy
Nifurtimox
UV–VIS spectroscopy
Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
ISSN: 1873-3557
Titre abrégé: Spectrochim Acta A Mol Biomol Spectrosc
Pays: England
ID NLM: 9602533
Informations de publication
Date de publication:
26 Apr 2024
26 Apr 2024
Historique:
received:
09
09
2023
revised:
27
03
2024
accepted:
23
04
2024
medline:
2
5
2024
pubmed:
2
5
2024
entrez:
1
5
2024
Statut:
aheadofprint
Résumé
Considering the health relevance of Chagas' disease, recent research efforts have focused on developing more efficient drug delivery systems containing nifurtimox (NFX). This paper comprehensively investigates NFX through conformational analysis and spectroscopic characterization. Using a conformer-rotamer ensemble sampling tool (CREST-xtb), five distinct conformers of NFX were sampled within a 3.0 kcal mol
Identifiants
pubmed: 38692105
pii: S1386-1425(24)00512-2
doi: 10.1016/j.saa.2024.124346
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
124346Informations de copyright
Copyright © 2024. Published by Elsevier B.V.
Déclaration de conflit d'intérêts
Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.