In silico design of antiviral peptides targeting the spike protein of SARS-CoV-2

Dedicated to Dr. André Van Meerbeeck and to all the direct and indirect victims of the COVID-19 pandemic Researchers, engineers, and medical doctors are made aware of the severity of the COVID-19 infection and act quickly against the coronavirus SARS-CoV-2 using a large variety of tools. In this review, a panoply of nanoscience and nanotechnology approaches show how these disciplines can help the medical, technical, and scientific communities to fight the pandemic, highlighting the development of nanomaterials for detection, sanitation, therapies, and vaccines. SARS-CoV-2, which can be regarded as a functional core-shell nanoparticle (NP), can interact with diverse materials in its vicinity and remains attached for variable times while preserving its bioactivity. These studies are critical for the appropriate use of controlled disinfection systems. Other nanotechnological approaches are also decisive for the development of improved novel testing and diagnosis kits of coronavirus that are urgently required. Therapeutics are based on nanotechnology strategies as well and focus on antiviral drug design and on new nanoarchitectured vaccines. A brief overview on patented work is presented that emphasizes nanotechnology applied to coronaviruses. Finally, some comments are made on patents of the initial technological responses to COVID-19 that have already been put in practice.

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“…The aim is to find the best peptide to competitively bind the host cell and block the virus entry. [ 168 ]…”

Section: Covid‐19 Therapeutics: Antiviral Treatments and Vaccinesmentioning

confidence: 99%

Nanotechnology Responses to COVID‐19

Ruiz-Hitzky

Darder

Wicklein

et al. 2020

Adv Healthcare Materials

142

134

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“…This strategy has been recently assessed for SARS-CoV-2 by Ling and coworkers. 157 Indeed, MD simulations reveal that the HR2-like peptides are able to bind HR1 with a free binding energy of −33.4 kcal/mol. These results are also coherent with the observed high conservation of the S2 genome between SARS-CoV and SARS-CoV-2.…”

Section: Sars-cov-2 Spike Glycoprotein: Structure and Dynamics Of Cormentioning

confidence: 99%

Molecular Basis of SARS-CoV-2 Infection and Rational Design of Potential Antiviral Agents: Modeling and Simulation Approaches

et al. 2020

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The emergence in late 2019 of the coronavirus SARS-CoV-2 has resulted in the breakthrough of the COVID-19 pandemic that is presently affecting a growing number of countries. The development of the pandemic has also prompted an unprecedented effort of the scientific community to understand the molecular bases of the virus infection and to propose rational drug design strategies able to alleviate the serious COVID-19 morbidity. In this context, a strong synergy between the structural biophysics and molecular modeling and simulation communities has emerged, resolving at the atomistic level the crucial protein apparatus of the virus and revealing the dynamic aspects of key viral processes. In this Review, we focus on how in silico studies have contributed to the understanding of the SARS-CoV-2 infection mechanism and the proposal of novel and original agents to inhibit the viral key functioning. This Review deals with the SARS-CoV-2 spike protein, including the mode of action that this structural protein uses to entry human cells, as well as with nonstructural viral proteins, focusing the attention on the most studied proteases and also proposing alternative mechanisms involving some of its domains, such as the SARS unique domain. We demonstrate that molecular modeling and simulation represent an effective approach to gather information on key biological processes and thus guide rational molecular design strategies.

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“…One study simulated a computational model of Spike and designed an HR2-based antiviral peptide to inhibit this protein. The affinity of this antiviral peptide was shown to be strong that could completely bind to HR1 of Spike to prevent the formation of the fusion core [ 34 ]. Another study has also found that α-helical peptides block ACE2, leading to the inhibition of SARS-CoV-2 [ 35 ].…”

Section: Introductionmentioning

confidence: 99%