Description du projet
Approche de modélisation atomistique de l’interaction du virus SARS-CoV-2 avec les surfaces matérielles
Financé par le programme d’actions Marie Skłodowska-Curie, le projet MAT4COVID appliquera une approche de modélisation atomistique pour étudier l’interaction du virus SARS-CoV-2 enveloppé avec les surfaces matérielles. Cette interaction est impliquée dans la transmission indirecte de la maladie par des surfaces contaminées par des virus et est très pertinente à la lumière de la pandémie mondiale de COVID-19 en cours. L’étude comprendra des simulations atomistiques basées sur la structure moléculaire détaillée du virus. L’objectif est d’utiliser des outils de chimie computationnelle pour prédire l’interaction entre les éléments moléculaires de l’enveloppe du virus SARS-CoV-2 et les surfaces des matériaux. Les résultats du projet permettront d’identifier les facteurs qui influencent l’adhésion du virus SARS-CoV-2 et les matériaux susceptibles de présenter une action virucide.
Objectif
This project proposes an atomistic modelling approach to the fundamental question of the interaction of enveloped viruses (in particular the SARS-CoV-2 virus responsible for the Covid-19 disease), with surfaces of materials. These interactions play a key role in indirect disease transmission through surfaces of materials contaminated with virus. This is particularly relevant in the case of the ongoing Covid-19 global pandemic; being the control of the disease transmission a priority everywhere. SARS-CoV-2 virus transmission mediated by contaminated surfaces has been identified in particular outbreaks, and the cleaning and disinfection of surfaces is known to be a major issue. Development of more efficient disinfestation strategies to break the transmission chain or the development of virucidal materials will be possible with a fundamental knowledge of the interaction of the virus with materials. The methodology to be employed will be atomistic simulations, based on the pre-existent deep understanding of the molecular structure of the virus. It should be noted that there is a substantial activity worldwide on atomistic simulations of the interactions between the virus components and possible antiviral drugs. However, the fundamental question of the interaction of the virus with materials remains largely unstudied. The main vision of this research project is to use state-of-the-art computational chemistry tools (MD simulation and QM/MM), to predict the interaction between the molecular elements of the SARS-CoV-2 virus envelope and surfaces of materials. We will consider various materials of interest and different thermodynamic conditions. The results of the present project not only will pave the way to identify the factors that influence the adhesion of SARS-CoV-2 virus to surfaces and to investigate the possible virucidal action of materials but also, will shed the lights to study the interaction of the other enveloped viruses like Influenza virus with materials.
Champ scientifique
- natural sciencesbiological sciencesmicrobiologyvirology
- medical and health scienceshealth sciencespublic healthepidemiologypandemics
- medical and health scienceshealth sciencesinfectious diseasesRNA virusesinfluenza
- medical and health scienceshealth sciencesinfectious diseasesRNA virusescoronaviruses
- medical and health sciencesbasic medicinepharmacology and pharmacypharmaceutical drugsantivirals
Mots‑clés
Programme(s)
Régime de financement
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinateur
28006 Madrid
Espagne