Synthesis,

Crystal structure DFT study In silico study Molecular docking SARS-CoV-2 Sulfamoyloxy-oxazolidinone

Journal

Journal of molecular structure
ISSN: 0022-2860
Titre abrégé: J Mol Struct
Pays: Netherlands
ID NLM: 0141747

Informations de publication

Date de publication:
05 Jun 2022
Historique:
received: 11 12 2021
revised: 28 01 2022
accepted: 03 02 2022
pubmed: 15 2 2022
medline: 15 2 2022
entrez: 14 2 2022
Statut: ppublish

Résumé

A new series of sulfamoyloxyoxazolidinone (SOO) derivatives have been synthesized and characterized by single-crystal X-ray diffraction, NMR, IR, MS and EA. Chemical reactivity and geometrical characteristics of the target compounds were investigated using DFT method. The possible binding mode between SOO and Main protease (Mpro) of SARS-CoV-2 and their reactivity were studied using molecular docking simulation. Single crystal X-ray diffraction showed that SOO crystallizes in a monoclinic system with P 2 1 space group. The binding energy of the SARS-CoV-2/Mpro-SOO complex and the calculated inhibition constant using docking simulation showed that the active SOO molecule has the ability to inhibit SARS-CoV2. We studied the prediction of absorption, distribution, properties of metabolism, excretion and toxicity (ADMET) of the synthesized molecules.

Identifiants

DOI: 10.1016/j.molstruc.2022.132579 PMID: 35153333 PMC: PMC8817226
pubmed: 35153333
doi: 10.1016/j.molstruc.2022.132579
pii: S0022-2860(22)00252-6
pmc: PMC8817226
doi:

Types de publication

Journal Article

Langues

eng

Pagination

132579

Informations de copyright

© 2022 Elsevier B.V. All rights reserved.

Déclaration de conflit d'intérêts

All authors declare no conflict of interest.

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Auteurs

Abdeslem Bouzina (A)

Department of Chemistry, Laboratory of Applied Organic Chemistry, Synthesis of Biomolecules and Molecular Modelling Group, Sciences Faculty, Badji-Mokhtar-Annaba University, Box 12, Annaba 23000, Algeria.

Malika Berredjem (M)

Department of Chemistry, Laboratory of Applied Organic Chemistry, Synthesis of Biomolecules and Molecular Modelling Group, Sciences Faculty, Badji-Mokhtar-Annaba University, Box 12, Annaba 23000, Algeria.

Sofiane Bouacida (S)

Unité de Recherche de Chimie de L'Environnement et Moléculaire Structurale, Université des Fréres Mentouri, Constantine 25000, Algeria.
Département des Sciences de La Matiére, Université Larbi Ben M'Hidi, Oum El Bouaghi 04000, Algeria.

Khaldoun Bachari (K)

Centre de Recherche Scientifique et Technique en Analyses Physico-Chimiques (CRAPC), BP384, Bou-Ismail, Tipasa RP 42004, Algeria.

Christelle Marminon (C)

Small Molecules for Biological Targets Team, Centre de Recherche en Cancérologie de Lyon, Centre Léon Bérard, CNRS 5286, INSERM 1052, Université Claude Bernard Lyon 1, Univ Lyon, Lyon 69373, France.

Marc Le Borgne (ML)

Small Molecules for Biological Targets Team, Centre de Recherche en Cancérologie de Lyon, Centre Léon Bérard, CNRS 5286, INSERM 1052, Université Claude Bernard Lyon 1, Univ Lyon, Lyon 69373, France.

Zouhair Bouaziz (Z)

Faculté de Pharmacie-ISPB, EA 4446 Bioactive Molecules and Medicinal Chemistry, SFR Santé Lyon-Est CNRS UMS3453-INSERM US7, Université de Lyon, Université Lyon 1, CEDEX 8, Lyon 69373, France.

Yousra Ouafa Bouone (YO)

Department of Chemistry, Laboratory of Applied Organic Chemistry, Synthesis of Biomolecules and Molecular Modelling Group, Sciences Faculty, Badji-Mokhtar-Annaba University, Box 12, Annaba 23000, Algeria.

Classifications MeSH