Structural and Molecular Packing study of Three New Amidophosphoric Acid Esters and Assessment of Their Inhibiting Activity Against SARS‐CoV‐2 by Molecular Docking

Nafiseh Heidari; Atekeh Tarahhomi; Arie van der Lee

doi:10.1002/slct.202201504

Article Dans Une Revue ChemistrySelect Année : 2022

Structural and Molecular Packing study of Three New Amidophosphoric Acid Esters and Assessment of Their Inhibiting Activity Against SARS‐CoV‐2 by Molecular Docking

(1) , (1) , (2)

1
2

Nafiseh Heidari

Fonction : Auteur

Semnan University

Atekeh Tarahhomi

Fonction : Auteur
PersonId : 765863
ORCID : 0000-0001-6365-0770

Semnan University

Arie van der Lee

Fonction : Auteur
PersonId : 746496
IdHAL : arie-van-der-lee
ORCID : 0000-0002-4567-1831
IdRef : 226110141

Institut Européen des membranes

Résumé

Crystal structures and packing features of three new amidophosphoric acid esters are studied by single-crystal X-ray diffraction and Hirshfeld surface analysis. The studied compounds are also investigated along with five similar reported structures for their inhibitory behavior against SARS-CoV-2 by the molecular docking simulation, where the aromatic amido substituents provide a more favorable condition for their biological activities.

Domaines

Chimie thérapeutique Cristallographie Biologie structurale [q-bio.BM] Virologie

Fichier principal

Hei22r.pdf (935.12 Ko)

PMC9538075.html (220.72 Ko)

Origine	Fichiers produits par l'(les) auteur(s)

Origine	Fichiers éditeurs autorisés sur une archive ouverte

Vincent Rouessac : Connectez-vous pour contacter le contributeur

https://hal.science/hal-03769157

Soumis le : mardi 20 août 2024-14:18:44

Dernière modification le : jeudi 7 novembre 2024-16:14:04

Dates et versions

hal-03769157 , version 1 (20-08-2024)

Identifiants

HAL Id : hal-03769157 , version 1
DOI : 10.1002/slct.202201504
PUBMEDCENTRAL : PMC9538075

Citer

Nafiseh Heidari, Atekeh Tarahhomi, Arie van der Lee. Structural and Molecular Packing study of Three New Amidophosphoric Acid Esters and Assessment of Their Inhibiting Activity Against SARS‐CoV‐2 by Molecular Docking. ChemistrySelect, 2022, 7 (29), ⟨10.1002/slct.202201504⟩. ⟨hal-03769157⟩

Exporter

BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite

Collections

CNRS IEM INC-CNRS CHIMIE UNIV-MONTPELLIER

67 Consultations

11 Téléchargements