ArticlePloS one2013
Molecular modeling reveals the novel inhibition mechanism and binding mode of three natural compounds to staphylococcal α-hemolysin.
Article in PloS one, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed.
- Inhibition of Oroxyloside Against Two Sources of α-Amylase/α-Glucosidase: Spectral Analysis, Computer Simulation, and mm-PBSA Calculation.Luminescence : the journal of biological and chemical luminescence · 2026Article
- Designing the macrolide-amygdalin complexes as CDK6 inhibitors: A multi-algorithm approach to develop safe and effective drugs through molecular docking, ADMET, molecular dynamic simulation and DFT studies.Folia microbiologica · 2026Article
- Evaluation of the Antibacterial Activity ofCurrent pharmaceutical design · 2026Article
- The Impact of Temperature and Pressure on the Structural Stability of Solvated Solid-State Conformations ofMaterials (Basel, Switzerland) · 2024Article
- Gamma-Hemolysin Components: Computational Strategies for LukF-Hlg2 Dimer Reconstruction on a Model Membrane.International journal of molecular sciences · 2023Article
- Oroxylin A: A Promising Flavonoid for Prevention and Treatment of Chronic Diseases.Biomolecules · 2022Review
- Natural Compound Library Screening Identifies Oroxin A for the Treatment of Myocardial Ischemia/Reperfusion Injury.Frontiers in pharmacology · 2022Article
- Review
- Flavone-Rich Fractions and Extracts fromMolecules (Basel, Switzerland) · 2021Article
- Antimicrobial Activity of Bacillus subtilis KATMIRA1933 and Bacillus amyloliquefaciens B-1895 Against Staphylococcus aureus Biofilms Isolated from Wound Infection.Probiotics and antimicrobial proteins · 2021Article
- Pore-Forming Toxins During Bacterial Infection: Molecular Mechanisms and Potential Therapeutic Targets.Drug design, development and therapy · 2021Review
- Oroxin B Attenuates Ovariectomy-Induced Bone Loss by Suppressing Osteoclast Formation and Activity.Drug design, development and therapy · 2021Article
- Inhibition of interaction between Staphylococcus aureus α-hemolysin and erythrocytes membrane by hydrolysable tannins: structure-related activity study.Scientific reports · 2020Article
- Iron Metabolism at the Interface between Host and Pathogen: From Nutritional Immunity to Antibacterial Development.International journal of molecular sciences · 2020Review
- Bacillus cereus non-haemolytic enterotoxin activates the NLRP3 inflammasome.Nature communications · 2020Article
- Host-guest interaction of cucurbit[8]uril with oroxin A and its effect on the properties of oroxin A.Beilstein journal of organic chemistry · 2020Article
- Inhibitory Effect of Piceatannol onFrontiers in microbiology · 2020Article
- Oroxin B Induces Apoptosis by Down-Regulating MicroRNA-221 Resulting in the Inactivation of the PTEN/PI3K/AKT Pathway in Liver Cancer.Molecules (Basel, Switzerland) · 2019Article
- Inhibition of Pore-Forming Proteins.Toxins · 2019Review
- Article
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6 authors.
Funding
Abstract
α-Hemolysin (α-HL) is a self-assembling, channel-forming toxin that is produced as a soluble monomer by Staphylococcus aureus strains. Until now, α-HL has been a significant virulence target for the treatment of S. aureus infection. In our previous report, we demonstrated that some natural compounds could bind to α-HL. Due to the binding of those compounds, the conformational transition of α-HL from the monomer to the oligomer was blocked, which resulted in inhibition of the hemolytic activity of α-HL. However, these results have not indicated how the binding of the α-HL inhibitors influence the conformational transition of the whole protein during the oligomerization process. In this study, we found that three natural compounds, Oroxylin A 7-O-glucuronide (OLG), Oroxin A (ORA), and Oroxin B (ORB), when inhibiting the hemolytic activity of α-HL, could bind to the "stem" region of α-HL. This was completed using conventional Molecular Dynamics (MD) simulations. By interacting with the novel binding sites of α-HL, the ligands could form strong interactions with both sides of the binding cavity. The results of the principal component analysis (PCA) indicated that because of the inhibitors that bind to the "stem" region of α-HL, the conformational transition of α-HL from the monomer to the oligomer was restricted. This caused the inhibition of the hemolytic activity of α-HL. This novel inhibition mechanism has been confirmed by both the steered MD simulations and the experimental data obtained from a deoxycholate-induced oligomerization assay. This study can facilitate the design of new antibacterial drugs against S. aureus.
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