Synthesis, In silico study (DFT, ADMET) and crystal structures of novel sulfamoyloxy-oxazolidinones: Interaction with SARS-CoV-2 - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Article Dans Une Revue Journal of Molecular Structure Année : 2022

Synthesis, In silico study (DFT, ADMET) and crystal structures of novel sulfamoyloxy-oxazolidinones: Interaction with SARS-CoV-2

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.

Dates et versions

hal-03566111 , version 1 (12-07-2022)

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Citer

Abdeslem Bouzina, Malika Berredjem, Sofiane Bouacida, Khaldoun Bachari, Christelle Marminon, et al.. Synthesis, In silico study (DFT, ADMET) and crystal structures of novel sulfamoyloxy-oxazolidinones: Interaction with SARS-CoV-2. Journal of Molecular Structure, 2022, 1257, pp.132579. ⟨10.1016/j.molstruc.2022.132579⟩. ⟨hal-03566111⟩
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