---
title: "Canadine as a GyrB-Targeting Antibacterial Lead Against Acinetobacter baumannii"
id: "pubmed-42322817"
canonical_url: "https://medichelpline.com/clinical-feed/pubmed-42322817"
content_type: "clinical_feed_article"
specialty: "Infectious Disease"
source_name: "PubMed / NCBI"
source_url: "https://pubmed.ncbi.nlm.nih.gov/42322817/"
doi: "10.1016/j.bbrc.2026.154156"
published_at: "2026-09-03T00:00:00.000Z"
evidence_level: "Journal Article"
license: "CC-BY-NC-4.0 / Informational Use"
---
# Canadine as a GyrB-Targeting Antibacterial Lead Against Acinetobacter baumannii
## Provenance & Clinical Metadata
- **Canonical URL:** https://medichelpline.com/clinical-feed/pubmed-42322817
- **Specialty:** [Infectious Disease](https://medichelpline.com/clinical-feed/infectious-disease.md)
- **Primary Source:** PubMed / NCBI
- **Source URL:** [Original Journal Publication](https://pubmed.ncbi.nlm.nih.gov/42322817/)
- **DOI:** [10.1016/j.bbrc.2026.154156](https://doi.org/10.1016%2Fj.bbrc.2026.154156)
- **Published At:** 2026-09-03T00:00:00.000Z
- **Evidence Rating:** Journal Article
## Executive GIST (TL;DR)
- The study evaluated **canadine** (tetrahydroberberine), an alkaloid from Hydrastis canadensis, as an antibacterial lead compared with **berberine**. - Reverse pharmacophore mapping (PharmMapper) with bacterial-target filtering nominated **DNA gyrase subunit B (GyrB)** as the primary molecular target for canadine. - Broth microdilution whole-cell testing across a panel of pathogenic bacteria showed canadine had consistently superior antibacterial activity to berberine, with enhanced inhibition of **Acinetobacter baumannii** reported. - Structure-based docking against the A. baumannii **GyrB** crystal structure (PDB: 7PQL) was validated by redocking the co-crystallized inhibitor (RMSD = 1.68 Å) and produced a favorable docking score for canadine (-10.5 kcal/mol), close to the co-crystallized ligand (-10.8 kcal/mol) and better than berberine. - Molecular dynamics (100 ns) demonstrated a more stable canadine–GyrB complex, with lower conformational deviation and reduced energetic fluctuation than berberine. - Interaction-energy decomposition identified **van der Waals** interactions as the primary stabilizing force, with electrostatic interactions as secondary contributors; binding free-energy calculation yielded ΔG = -9.57 kcal/mol for the canadine–GyrB complex. - In vitro DNA gyrase inhibition assays using E. coli enzyme preparations confirmed greater inhibitory potency of canadine versus berberine. - The authors conclude canadine is a mechanistically credible **GyrB-targeting** antibacterial lead and recommend further structure–activity relationship (SAR) optimization, selectivity profiling, and translational evaluation against multidrug-resistant A. baumannii.
## Clinical Analysis & Structured Key Points
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Epub 2026 Jun 15. # Canadine (tetrahydroberberine) as a GyrB-Targeting antibacterial lead against Acinetobacter baumannii: Integrated phenotypic, computational, and enzymatic evidence [Ahlam Alasiri](https://pubmed.ncbi.nlm.nih.gov/?term=Alasiri+A&cauthor_id=42322817)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42322817/#full-view-affiliation-1 "Department of Biology, Adham University College, Umm Al-Qura University, Makkah, 21955, Saudi Arabia. Electronic address: ajasiri@uqu.edu.sa.") Affiliations Expand ### Affiliation * 1 Department of Biology, Adham University College, Umm Al-Qura University, Makkah, 21955, Saudi Arabia. Electronic address: ajasiri@uqu.edu.sa. * PMID: **42322817** * DOI: [ 10.1016/j.bbrc.2026.154156 ](https://doi.org/10.1016/j.bbrc.2026.154156) Item in Clipboard # Canadine (tetrahydroberberine) as a GyrB-Targeting antibacterial lead against Acinetobacter baumannii: Integrated phenotypic, computational, and enzymatic evidence Ahlam Alasiri. Biochem Biophys Res Commun. 2026. Show details Display options Display options Format Abstract PubMed PMID Biochem Biophys Res Commun Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Biochem+Biophys+Res+Commun%22%5Bjour%5D&sort=date&sort_order=desc) * [ Search in NLM Catalog ](https://www.ncbi.nlm.nih.gov/nlmcatalog?term=%22Biochem+Biophys+Res+Commun%22%5BTitle+Abbreviation%5D) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) . 2026 Sep 3:829:154156. doi: 10.1016/j.bbrc.2026.154156. Epub 2026 Jun 15. ### Author [Ahlam Alasiri](https://pubmed.ncbi.nlm.nih.gov/?term=Alasiri+A&cauthor_id=42322817)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42322817/#short-view-affiliation-1 "Department of Biology, Adham University College, Umm Al-Qura University, Makkah, 21955, Saudi Arabia. Electronic address: ajasiri@uqu.edu.sa.") ### Affiliation * 1 Department of Biology, Adham University College, Umm Al-Qura University, Makkah, 21955, Saudi Arabia. Electronic address: ajasiri@uqu.edu.sa. * PMID: **42322817** * DOI: [ 10.1016/j.bbrc.2026.154156 ](https://doi.org/10.1016/j.bbrc.2026.154156) Item in Clipboard Full text links Cite Display options Display options Format Abstract PubMed PMID ## Abstract The global rise of antimicrobial resistance among Gram-negative hospital pathogens urgently demands new antibacterial candidates supported by both phenotypic activity and mechanistic evidence. Here, canadine (tetrahydroberberine), a principal alkaloid of Hydrastis canadensis L., was evaluated as an antibacterial lead against berberine. Target nomination via reverse pharmacophore mapping (PharmMapper), followed by bacterial-target filtering, prioritized DNA gyrase subunit B (GyrB) for mechanistic investigation. Whole-cell antibacterial activity, assessed by broth microdilution against a panel of pathogenic bacteria, revealed that canadine exhibited consistently superior activity to berberine, including enhanced inhibition of Acinetobacter baumannii. Structure-based docking against the A. baumannii GyrB crystal structure (PDB: 7PQL), validated by redocking of the co-crystallized inhibitor (RMSD = 1.68 Å), yielded a favorable docking score for canadine (-10.5 kcal/mol), approaching that of the co-crystallized ligand (-10.8 kcal/mol) and outperforming berberine. Molecular dynamics simulations (100 ns) demonstrated stable canadine-GyrB complexes with lower conformational deviation and reduced energetic fluctuation relative to berberine. Interaction-energy decomposition identified van der Waals forces as the primary stabilizing contributions, with electrostatic interactions serving as secondary modulators. Binding free-energy calculations further supported favorable canadine-GyrB association (ΔG = -9.57 kcal/mol). In vitro E. coli DNA gyrase inhibition assays confirmed greater inhibitory potency for canadine over berberine. Collectively, these findings establish canadine as a mechanistically credible GyrB-targeting antibacterial lead with superior performance to berberine across phenotypic, computational, and biochemical assessments, warranting further optimization through structure-activity relationship studies, selectivity profiling, and translational evaluation against multidrug-resistant A. baumannii. **Keywords:** Acinetobacter baumannii; Antimicrobial resistance; Canadine; DNA gyrase subunit B; Molecular docking; Molecular dynamics simulation; Tetrahydroberberine. Copyright © 2026 Elsevier Inc. All rights reserved. [PubMed Disclaimer](https://pubmed.ncbi.nlm.nih.gov/disclaimer/) ## Conflict of interest statement Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. ## MeSH terms * Acinetobacter baumannii* / drug effects Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Acinetobacter+baumannii%2Fdrug+effects%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Acinetobacter+baumannii) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * Acinetobacter baumannii* / enzymology Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Acinetobacter+baumannii%2Fenzymology%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Acinetobacter+baumannii) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * Anti-Bacterial Agents* / chemistry Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Anti-Bacterial+Agents%2Fchemistry%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Anti-Bacterial+Agents) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * Anti-Bacterial Agents* / pharmacology Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Anti-Bacterial+Agents%2Fpharmacology%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Anti-Bacterial+Agents) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * Berberine* / analogs & derivatives Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Berberine%2Fanalogs+and+derivatives%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Berberine) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * Berberine* / chemistry Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Berberine%2Fchemistry%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Berberine) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * Berberine* / pharmacology Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Berberine%2Fpharmacology%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Berberine) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * DNA Gyrase* / chemistry Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22DNA+Gyrase%2Fchemistry%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=DNA+Gyrase) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * DNA Gyrase* / metabolism Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22DNA+Gyrase%2Fmetabolism%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=DNA+Gyrase) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * Microbial Sensitivity Tests Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Microbial+Sensitivity+Tests%22%5BMeSH%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Microbial+Sensitivity+Tests) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * Molecular Docking Simulation Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Molecular+Docking+Simulation%22%5BMeSH%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Molecular+Docking+Simulation) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * Molecular Dynamics Simulation Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Molecular+Dynamics+Simulation%22%5BMeSH%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Molecular+Dynamics+Simulation) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * Topoisomerase II Inhibitors* / chemistry Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Topoisomerase+II+Inhibitors%2Fchemistry%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Topoisomerase+II+Inhibitors) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) * Topoisomerase II Inhibitors* / pharmacology Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Topoisomerase+II+Inhibitors%2Fpharmacology%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Topoisomerase+II+Inhibitors) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42322817/) ## 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