H2020Индивидуална стипендия2021–2023

MAT4COVID · Interaction of SARS-CoV-2 virus with materials: a multi computational simulation study.

„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“

Период: 2021-10-01 → 2023-09-30
Финансиране от ЕС: 172 932 €
Участници: 1
Схема: MSCA-IF

Линиите свързват координатора с партньорите.

Накратко на български

Взаимодействието между спайк протеина на вируса SARS-CoV-2 и повърхности от различни материали, като пластмаси и метали, се анализира чрез компютърни симулации. Това помага да се разбере кои повърхности разпространяват вируса и как да се създадат материали с антивирусни свойства.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

Interaction of SARS-CoV-2 virus with materials: a multi computational simulation study.

The SARS-CoV-2 virus can remain infectious over horus or even days over certain surfaces, whereas it is rapidly inactivated over other surfaces. The underlying reasons for this observed behaviour are unknown. The goal of this project was to study the interaction between the SARS-CoV-2 virus and surfaces of different materials with atomistic detail. The methods used were advanced computational chemistry methods like Molecular Dynamics simulation that utilize the known molecular structure of the virus. The objective of the simulations was to show the atomistic and molecular scale details of the interactions between the most external feature of the virus (the Spike protein) and different materials. The specific objectives were (1) Perform atomistic simulations of the interaction between the Spike protein of the virus and common materials such as metals (which could be virucidal) and common plastics (which are susceptible to spread the virus), (2) Classify the materials based on the interaction identified between these materials and the S protein. The results show which factors stabilize the virus on the surface of materials or which factors may affect/destroy/modify the structure of the virus or its components during the interaction with materials.This information would be critical to identify which common materials may contribute to spread the virus and also how to design a new generation of materials with anti viral activity.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

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.

Оригинален текст от CORDIS (на английски).

Участници

AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS · MadridКоординаторИспания