Network pharmacology, computational biology integrated surface plasmon resonance technology reveals the mechanism of ellagic acid against rotavirus

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Март 30, 2024

Abstract The target and mechanism of ellagic acid (EA) against rotavirus (RV) were investigated by network pharmacology, computational biology, surface plasmon resonance verification. EA was obtained from 11 databases such as HIT TCMSP, RV-related targets the Gene Cards database. relevant imported into Venny platform to draw a Venn diagram, their intersections visualized. protein–protein interaction networks (PPI) constructed using STRING, DAVID database, Cytoscape software, key screened. enriched Ontology (GO) KEGG pathway, ‘EA anti-RV target-pathway network’ constructed. Schrodinger Maestro 13.5 software used for molecular docking determine binding free energy mode protein. Desmond program dynamics simulation. Saturation mutagenesis analysis performed Schrodinger's software. Finally, affinity between TLR4 protein (SPR) experiments. results pharmacological showed that there 35 intersection proteins, among which Interleukin-1β (IL-1β), Albumin (ALB), Nuclear factor kappa-B1 (NF-κB1), Toll-Like Receptor 4 (TLR4), Tumor necrosis alpha (TNF-α), p53 (TP53), Recombinant SMAD family member 3 (SAMD3), Epidermal growth (EGF) Interleukin-4 (IL-4) potential core anti-RV. GO consists biological processes (BP), cellular components (CC), functions (MF). pathways with highest gene count mainly related enteritis, cancer, IL-17 signaling MAPK pathway. Based on crystal structure targets, complex models TP53-EA, TLR4-EA, TNF-EA, IL-1β-EA, ALB-EA, NF-κB1-EA, SAMD3-EA, EGF-EA, IL-4-EA (XP flexible docking). MMGBS simulation also studied. Δaffinity TP53 in 220 (CYS → TRP), TYR), PHE), respectively. 136 (THR TRP). TNF-α 150 (VAL 18 (ALA GLU), 144 (PHE GLY). SPR could bind specifically. TP53, TLR4, are exert effects, may ultimately provide theoretical basis clues be drugs regulating TLR4/NF-κB pathways.

Язык: Английский

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Antibacterial activity and mechanism of Stevia extract against antibiotic-resistant Escherichia coli by interfering with the permeability of the cell wall and the membrane

Frontiers in Microbiology, Год журнала: 2024, Номер 15

Опубликована: Сен. 18, 2024

Natural plant-derived compounds with broad-spectrum antimicrobial activity have become an effective strategy against multidrug-resistant bacteria. The present study was designed to compare the antibacterial of six chlorogenic acid (CA) isomers extracted from stevia and investigated underlying mechanisms involved. results indicated that isochlorogenic C (ICAC) exhibited strongest tested bacteria, especially E. coli , at a 2 mg/mL minimum inhibitory concentration (MIC) 8 bactericidal (MBC). At MBC, ICAC inhibited 72.66% clinical strains. Scanning electron microscopy (SEM) revealed induced considerable morphological alterations in ATCC25922 C4E2. significant increase extracellular alkaline phosphatase (AKP) damages permeability bacterial cell wall. Additionally, intracellular membrane (IM) content lipopolysaccharide (LPS), main component outer (OM), were determined. decrease LPS increased leakage proteins K + could induce exfoliation OM disrupt IM permeability, resulting loss barrier function. uptake propidium iodide (PI), compromised nucleic stain, confocal laser scanning (CLSM) further demonstrated disrupted integrity. Moreover, effect damage microstructural function occurred dose-dependent manner. These data demonstrate has excellent is promising approach for overcoming antibiotic resistance pathogenic

Язык: Английский

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The effect of different wall materials on the physicochemical properties and antioxidant activity of pomegranate peel polyphenols (PPP) microcapsules

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 139958 - 139958

Опубликована: Янв. 1, 2025

Язык: Английский

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Molecular pathogenesis of Cryptosporidium and advancements in therapeutic interventions

Parasite, Год журнала: 2025, Номер 32, С. 7 - 7

Опубликована: Янв. 1, 2025

Cryptosporidiosis, caused by a Cryptosporidium infection, is serious gastrointestinal disease commonly leading to diarrhea in humans. This poses particular threat infants, young children, and those with weakened immune systems. The treatment of cryptosporidiosis challenging due the current lack an effective or vaccine. Ongoing research focused on understanding molecular pathogenesis developing pharmacological treatments. In this review, we examine signaling pathways activated infection within host their role protecting epithelial cells. Additionally, also review progress chemotherapeutic targets against cryptosporidia-specific enzymes anti -Cryptosporidium drugs (including Chinese Western medicinal drugs), aiming at development more treatments for cryptosporidiosis.

Язык: Английский

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Medicinal plants of Egypt for control of multidrug resistant microbes

Elsevier eBooks, Год журнала: 2025, Номер unknown, С. 37 - 68

Опубликована: Янв. 1, 2025

Язык: Английский

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