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Computationally designed peptide macrocycle inhibitors of New Delhi metallo-β-lactamase 1

https://doi.org/10.1073/pnas.2012800118
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Cyclic peptide oral bioavailability: Lessons from the past
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Computational design of mixed chirality peptide macrocycles with internal symmetry
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Crystal structure of New Delhi metallo‐β‐lactamase reveals molecular basis for antibiotic resistance
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A comparison of the immunogenicity of a pair of enantiomeric proteins
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A structural view of the antibiotic degradation enzyme NDM-1 from a superbug
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Rosetta3
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Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules
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The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
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New Delhi Metallo-β-Lactamase: Structural Insights into β-Lactam Recognition and Inhibition
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Overcoming Resistance to β-Lactam Antibiotics
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Trends in Risks Associated With New Drug Development: Success Rates for Investigational Drugs
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Accurate de novo design of hyperstable constrained peptides
inferredcites →https://doi.org/10.1038/nrd3681openalex-snapshot
Diagnosing the decline in pharmaceutical R&D efficiency
inferredcites →https://doi.org/10.1073/pnas.1710695114openalex-snapshot
De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures
inferredcites →https://doi.org/10.1080/17460441.2020.1751117openalex-snapshot
The emerging role of computational design in peptide macrocycle drug discovery
inferredcites →https://doi.org/10.1111/nyas.12023openalex-snapshot
Proliferation and significance of clinically relevant β‐lactamases
inferredcites →https://doi.org/10.1126/science.aap7577openalex-snapshot
Comprehensive computational design of ordered peptide macrocycles
inferredcites →https://doi.org/10.1128/aac.00774-09openalex-snapshot
Characterization of a New Metallo-β-Lactamase Gene, bla NDM-1 , and a Novel Erythromycin Esterase Gene Carried on a Unique Genetic Structure in Klebsiella pneumoniae Sequence Type 14 from India
inferredcites →https://doi.org/10.1128/aem.00698-18openalex-snapshot
Diversity and Proliferation of Metallo-β-Lactamases: a Clarion Call for Clinically Effective Metallo-β-Lactamase Inhibitors
inferredcites →https://doi.org/10.1371/journal.pone.0020161openalex-snapshot
RosettaScripts: A Scripting Language Interface to the Rosetta Macromolecular Modeling Suite
inferredcites →https://doi.org/10.1371/journal.pone.0032637openalex-snapshot
Incorporation of Noncanonical Amino Acids into Rosetta and Use in Computational Protein-Peptide Interface Design
inferredcites →https://doi.org/10.2174/1381612822666151125000550openalex-snapshot
Computer Aided Drug Design: Success and Limitations
inferredcites →https://doi.org/10.2210/pdb4exs/pdbopenalex-snapshot
Crystal structure of NDM-1 bound to L-captopril

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Mechanism of Ampicillin Hydrolysis by New Delhi Metallo‐β‐Lactamase 1: Insight From QM / MM MP2 Calculation
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Molecular modeling and rational design of disulfide‐stapled self‐inhibitory peptides to target IL‐17A / IL‐17RA interaction
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Computational exploration of New Delhi Metallo-β-lactamase 1 (NDM-1) inhibitory peptides derived from Lacticaseibacillus paracasei HM-1 fermented camel milk
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Machine Learning Models Identify Inhibitors of New Delhi Metallo-β-lactamase
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Scoring Conformational Metastability of Macrocyclic Peptides with Binding Pose Metadynamics
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