ArticleAdvanced theory and simulations2020
Adaptive Evolution of Peptide Inhibitors for Mutating SARS-CoV-2.
Article in Advanced theory and simulations, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 19 citations in OpenAlex.
- Coupling of SARS-CoV-2 to Aβ Amyloid Fibrils.ACS omega · 2024Article
- Antiviral fibrils of self-assembled peptides with tunable compositions.Nature communications · 2024Article
- The role of flow in the self-assembly of dragline spider silk proteins.Biophysical journal · 2023Article
- Dendrimer-Peptide Conjugates for Effective Blockade of the Interactions between SARS-CoV-2 Spike Protein and Human ACE2 Receptor.Biomacromolecules · 2023Article
- An Electrostatically-steered Conformational Selection Mechanism Promotes SARS-CoV-2 Spike Protein Variation.Journal of molecular biology · 2022Article
- Improvement of native structure-based peptides as efficient inhibitors of protein-protein interactions of SARS-CoV-2 spike protein and human ACE2.Frontiers in molecular biosciences · 2022Article
- Peptide-Based Inhibitors for SARS-CoV-2 and SARS-CoV.Advanced therapeutics · 2021Review
- Computational design of SARS-CoV-2 peptide binders with better predicted binding affinities than human ACE2 receptor.Scientific reports · 2021Article
- Small molecule therapeutics to destabilize the ACE2-RBD complex: A molecular dynamics study.Biophysical journal · 2021Article
- Native Structure-Based Peptides as Potential Protein-Protein Interaction Inhibitors of SARS-CoV-2 Spike Protein and Human ACE2 Receptor.Molecules (Basel, Switzerland) · 2021Article
- Retrained Generic Antibodies Can Recognize SARS-CoV-2.The journal of physical chemistry letters · 2021Article
- Targeting the SARS-CoV-2-spike protein: from antibodies to miniproteins and peptides.RSC medicinal chemistry · 2020Review
- Small Molecules to Destabilize the ACE2-RBD Complex: A Molecular Dynamics Study for Potential COVID-19 Therapeutics.ChemRxiv : the preprint server for chemistry · 2020Article
- Peptides and peptidomimetics as a therapeutic candidate for the treatment of COVID-19: A brief review.Indian journal of pharmacologyReview
Corrections and comments
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Authors and funding
4 authors at 3 institutions in 1 country.
Funding
Abstract
The SARS-CoV-2 virus is currently causing a worldwide pandemic with dramatic societal consequences for the humankind. In the past decades, disease outbreaks due to such zoonotic pathogens have appeared with an accelerated rate, which calls for an urgent development of adaptive (smart) therapeutics. Here, a computational strategy is developed to adaptively evolve peptides that could selectively inhibit mutating S protein receptor binding domains (RBDs) of different SARS-CoV-2 viral strains from binding to their human host receptor, angiotensin-converting enzyme 2 (ACE2). Starting from suitable peptide templates, based on selected ACE2 segments (natural RBD binder), the templates are gradually modified by random mutations, while retaining those mutations that maximize their RBD-binding free energies. In this adaptive evolution, atomistic molecular dynamics simulations of the template-RBD complexes are iteratively perturbed by the peptide mutations, which are retained under favorable Monte Carlo decisions. The computational search will provide libraries of optimized therapeutics capable of reducing the SARS-CoV-2 infection on a global scale.
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Registered trials
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.