Validation of crystal structure of 2-acetamidophenyl acetate: an experimental and theoretical study.
Acetamidophenyl acetate
molecular docking
molecular dynamics simulation
neuraminidase complex
polymorphic search
Journal
Journal of biomolecular structure & dynamics
ISSN: 1538-0254
Titre abrégé: J Biomol Struct Dyn
Pays: England
ID NLM: 8404176
Informations de publication
Date de publication:
2022
2022
Historique:
pubmed:
5
10
2021
medline:
28
12
2022
entrez:
4
10
2021
Statut:
ppublish
Résumé
In this present study, we have determined the crystal structure of 2-acetamidophenyl acetate (2-AAPA) commonly used as influenza neuraminidase inhibitor, to analyze the polymorphism. Molecular docking and molecular dynamics have been performed for the 2-AAPA-neuraminidase complex as the ester-derived benzoic group shows several biological properties. The X-ray diffraction studies confirmed that the 2-AAPA crystals are stabilized by N-H···O type of intermolecular interactions. Possible conformers of 2-AAPA crystal structures were computationally predicted by
Identifiants
pubmed: 34606422
doi: 10.1080/07391102.2021.1984310
doi:
Substances chimiques
Acetates
0
Neuraminidase
EC 3.2.1.18
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM