ArticleEcotoxicology and environmental safety2021
Probing nano-QSAR to assess the interactions between carbon nanoparticles and a SARS-CoV-2 RNA fragment.
Article in Ecotoxicology and environmental safety, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 24 citations in OpenAlex.
- Comparative Interaction of Pesticides with Microplastics and Soil Organic Matter: A Molecular Simulation Study.Toxics · 2026Article
- Transforming the Buckyball: Regioselective Synthesis of Water-Soluble [60]Fullerene Derivatives for Biomedical Applications.Molecules (Basel, Switzerland) · 2026Review
- Evaluation of the interaction between potent small molecules against the Nipah virus Glycoprotein in Malaysia and Bangladesh strains, accompanied by the human Ephrin-B2 and Ephrin-B3 receptors; a simulation approach.Molecular diversity · 2024Article
- Nanoparticles in plant resistance against bacterial pathogens: current status and future prospects.Molecular biology reports · 2024Review
- A review on the structural characterization of nanomaterials for nano-QSAR models.Beilstein journal of nanotechnology · 2024Review
- In-silico study: docking simulation and molecular dynamics of peptidomimetic fullerene-based derivatives against SARS-CoV-2 M3 Biotech · 2023Article
- Superior possibilities and upcoming horizons for nanoscience in COVID-19: noteworthy approach for effective diagnostics and management of SARS-CoV-2 outbreak.Chemicke zvesti · 2023Review
- Theoretical investigation on the interactions of microplastics with a SARS-CoV-2 RNA fragment and their potential impacts on viral transport and exposure.The Science of the total environment · 2022Article
- Prospects of NIR fluorescent nanosensors for green detection of SARS-CoV-2.Sensors and actuators. B, Chemical · 2022Review
- Nanosafety: An Evolving Concept to Bring the Safest Possible Nanomaterials to Society and Environment.Nanomaterials (Basel, Switzerland) · 2022Review
- Carbon nanotubes in COVID-19: A critical review and prospects.Colloid and interface science communications · 2022Review
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The coronavirus disease-19 (COVID-19) pandemic caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is rampant in the world and is a serious threat to global health. The SARS-CoV-2 RNA has been detected in various environmental media, which speeds up the pace of the virus becoming a global biological pollutant. Because many engineered nanomaterials (ENMs) are capable of inducing anti-microbial activity, ENMs provide excellent solutions to overcome the virus pandemic, for instance by application as protective coatings, biosensors, or nano-agents. To tackle some mechanistic issues related to the impact of ENMs on SARS-CoV-2, we investigated the molecular interactions between carbon nanoparticles (CNPs) and a SARS-CoV-2 RNA fragment (i.e., a model molecule of frameshift stimulation element from the SARS-CoV-2 RNA genome) using molecular mechanics simulations. The interaction affinity between the CNPs and the SARS-CoV-2 RNA fragment increased in the order of fullerenes < graphenes < carbon nanotubes. Furthermore, we developed quantitative structure-activity relationship (QSAR) models to describe the interactions of 17 different types of CNPs from three dimensions with the SARS-CoV-2 RNA fragment. The QSAR models on the interaction energies of CNPs with the SARS-CoV-2 RNA fragment show high goodness-of-fit and robustness. Molecular weight, surface area, and the sum of degrees of every carbon atom were found to be the primary structural descriptors of CNPs determining the interactions. Our research not only offers a theoretical insight into the adsorption/separation and inactivation of SARS-CoV-2, but also allows to design novel ENMs which act efficiently on the genetic material RNA of SARS-CoV-2. This contributes to minimizing the challenge of time-consuming and labor-intensive virus experiments under high risk of infection, whilst meeting our precautionary demand for options to handle any new versions of the coronavirus that might emerge in the future.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.