ArticleComputational and structural biotechnology journal2021
Computational optimization of angiotensin-converting enzyme 2 for SARS-CoV-2 Spike molecular recognition.
Article in Computational and structural biotechnology journal, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 19 citations in OpenAlex.
- Preventing Pathogenic Dimerization in a Misfolded Antibody Light Chain through the Design of an Inhibitory Peptide.The journal of physical chemistry. B · 2026Article
- Exploring neural networks to uncover information-richer features for protein interaction prediction.European biophysics journal : EBJ · 2026Article
- Uncovering the molecular details of the 14-3-3 recruitment by mutant Sod1 species.Scientific reports · 2025Article
- Compact Assessment of Molecular Surface Complementarities Enhances Neural Network-Aided Prediction of Key Binding Residues.Journal of chemical information and modeling · 2025Article
- Insights into the role of dynamical features in protein complex formation: The case of SARS-CoV-2 spike binding with ACE2.Computational and structural biotechnology journal · 2025Article
- Zepyros: a webserver to evaluate the shape complementarity of protein-protein interfaces.Bioinformatics advances · 2025Article
- The impact of hypertension on clinical manifestations of Omicron variant BA.1 infection in adult patients.Microbiology spectrum · 2024Article
- Computational Approaches to Predict Protein-Protein Interactions in Crowded Cellular Environments.Chemical reviews · 2024Review
- Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations.Scientific reports · 2023Article
- Reversal of the unique Q493R mutation increases the affinity of Omicron S1-RBD for ACE2.Computational and structural biotechnology journal · 2023Article
- Design of protein-binding peptides with controlled binding affinity: the case of SARS-CoV-2 receptor binding domain and angiotensin-converting enzyme 2 derived peptides.Frontiers in molecular biosciences · 2023Article
- Computational structural-based GPCR optimization for user-defined ligand: Implications for the development of biosensors.Computational and structural biotechnology journal · 2023Article
- Multi-task learning for predicting SARS-CoV-2 antibody escape.Frontiers in genetics · 2022Article
- Shape Complementarity Optimization of Antibody-Antigen Interfaces: The Application to SARS-CoV-2 Spike Protein.Frontiers in molecular biosciences · 2022Article
- In-Silico Evidence for a Two Receptor Based Strategy of SARS-CoV-2.Frontiers in molecular biosciences · 2021Article
Corrections and comments
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Authors and funding
7 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Since the beginning of the Covid19 pandemic, many efforts have been devoted to identifying approaches to neutralize SARS-CoV-2 replication within the host cell. A promising strategy to block the infection consists of using a mutant of the human receptor angiotensin-converting enzyme 2 (ACE2) as a decoy to compete with endogenous ACE2 for the binding to the SARS-CoV-2 Spike protein, which decreases the ability of the virus to enter the host cell. Here, using a computational framework based on the 2D Zernike formalism we investigate details of the molecular binding and evaluate the changes in ACE2-Spike binding compatibility upon mutations occurring in the ACE2 side of the molecular interface. We demonstrate the efficacy of our method by comparing our results with experimental binding affinities changes upon ACE2 mutations, separating ones that increase or decrease binding affinity with an Area Under the ROC curve ranging from 0.66 to 0.93, depending on the magnitude of the effects analyzed. Importantly, the iteration of our approach leads to the identification of a set of ACE2 mutants characterized by an increased shape complementarity with Spike. We investigated the physico-chemical properties of these ACE2 mutants and propose them as bona fide candidates for Spike recognition.
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