ArticleArchives of microbiology2025
Novel antimicrobial peptide HFIAP-1 mutant as a β-lactamase inhibitor against extended-spectrum β-lactamases of Escherichia coli: a comprehensive in-silico approach.
Article in Archives of microbiology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
9 citing papers in PubMed.
- Computational screening of antimicrobial peptide analogs targeting AdeB efflux transporter protein in Acinetobacter baumannii associated with multidrug resistance.Scientific reports · 2026Article
- Synergistic strategies to rescue the last-resort antibiotic colistin.Archives of microbiology · 2026Review
- A review on novel strategies to combat multidrug resistance in pathogenic bacteria exploiting synergism between essential oil and antibiotics.World journal of microbiology & biotechnology · 2026Review
- Biofilm-associated antibiotic tolerance in the era of multidrug resistance: quorum-sensing mechanisms and emerging therapeutic strategies.Frontiers in cellular and infection microbiology · 2026Review
- Comprehensive genomics, systems, and structural assessment for novel target identification in penicillin-resistantFrontiers in bioinformatics · 2026Article
- A 4-methyl-substituted durlobactam analogue as a potential class-D oxacillinase inhibitor inFrontiers in bioinformatics · 2026Article
- Integrated machine learning, molecular dynamics, and density functional theory approaches for identifying potential inhibitor targeting TEM 𝛽-lactamase inFrontiers in bioinformatics · 2026Article
- The role of the gut microbiome in antibiotic-driven antimicrobial resistance.Frontiers in microbiology · 2026Review
- Comparative genomics of carbapenem resistant and susceptible clinicalFrontiers in cellular and infection microbiology · 2026Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
Extended-spectrum β-lactamases in Escherichia coli poses a significant threat for clinicians in tertiary healthcare settings, rendering treatments ineffective with newer β-lactam-β-lactamase inhibitors combinations. To overcome this, the present study was conducted to potential β-lactamase inhibitors, from a library of antimicrobial peptide mutants with enhanced antibacterial potency (~ 7-16%) as compared to their parent peptides. The study screened five peptides and their mutants based on physicochemical, pharmaco-immunogenic properties through comprehensive knowledge-based and machine-learning algorithms. Molecular docking analyses revealed HFIAP-1_M5 (L33K-W7C-N34C) as the potential inhibitor candidate, that predicted to inhibit ~ 82% of all the studied ESβLs (Class A-D) targets as analysed from the intermolecular interaction profiling. HFIAP-1_M5 exhibited enhanced binding affinities (~ 0.2-12.0%) than the parent peptides upon forming hydrogen bonds, van-der Waals interactions and salt bridges with crucial residues concerning the catalytic domains of class A [InterPro ID: IPR045155], class B [InterPro ID: IPR001279], class C [InterPro ID: IPR001466] and class D [InterPro ID: IPR001460] of β-lactamases as defined in the InterPro database. All-atom molecular dynamics simulations, supported by principal component analysis and free energy landscape analysis, confirmed the stability of ESβLs-HFIAP-1_M5 showing stable backbone profiles with minimal residue-level fluctuations throughout the simulation timeframe. Binding free energy calculations along with the energy decomposition analysis further highlighted the key residue contributions to complex stabilization. The study holds promise in developing a combination therapy upon augmenting HFIAP-1_M5 with susceptible β-lactam antibiotics to enhance the therapeutic spectrum of treatment after further experimental validations.
Indexed as
Identifiers
40991041What Socratic holds
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 Socratic graph.