Descripción del proyecto
Un método de modelización atomístico para estudiar la interacción del coronavirus del síndrome respiratorio agudo grave de tipo 2 con las superficies de materiales
El equipo del proyecto MAT4COVID, financiado por las Acciones Marie Skłodowska-Curie, empleará un método de modelización atomístico para estudiar la interacción del coronavirus del síndrome respiratorio agudo grave de tipo 2 (SARS-CoV-2) con la superficie de materiales. Esta interacción está relacionada con la transmisión indirecta de la enfermedad a través de superficies contaminadas con virus y es muy pertinente a tenor de la actual pandemia mundial de COVID-19. El estudio incluirá simulaciones atomísticas basadas en la estructura molecular detallada del SARS-CoV-2. El objetivo es utilizar herramientas de química computacional para predecir la interacción entre los elementos moleculares de la envoltura del SARS-CoV-2 y las superficies de materiales. Los resultados del proyecto ayudarán a identificar los factores que influyen en la adhesión del SARS-CoV-2 y los posibles materiales con acción viricida.
Objetivo
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.
Ámbito científico
- 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
Palabras clave
Programa(s)
Régimen de financiación
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinador
28006 Madrid
España