Investigate the binding of pesticides with the TLR4 receptor protein found in mammals and zebrafish using molecular docking and molecular dynamics simulations

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

Опубликована: Окт. 18, 2024

The widespread use of pesticides poses significant threats to both environmental and human health, primarily due their potential toxic effects. study investigated the cardiovascular toxicity selected pesticides, focusing on interactions with Toll-like receptor 4 (TLR4), an important part innate immune system. Using computational tools such as molecular docking, dynamics (MD) simulations, principal component analysis (PCA), density functional theory (DFT) calculations, ADME analysis, this identified C160 having lowest binding affinity (-8.2 kcal/mol), followed by C107 C165 (-8.0 kcal/mol). RMSD, RMSF, Rg, hydrogen bond metrics indicated formation stable complexes between specific TLR4. PCA revealed structural changes upon ligand binding, affecting stability flexibility, while DFT calculations provided information about stability, reactivity, polarity compounds. studies highlighted solubility, permeability, metabolic C107, C160, C165, suggesting for bioavailability impact toxicity. exhibit higher bioactivity scores, indicating favourable absorption, metabolism, distribution properties. also violated rule where weight is greater than 500 g/mol. Further, NCI post MD conformations confirmed ligands at pocket. shed light mechanisms pesticide-induced toxicity, aiding in development strategies mitigate harmful effects health.

Язык: Английский

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Integrated Toxicity Assessment of Complex Chemical Mixtures in Catalytic Reactions

Journal of Hazardous Materials, Год журнала: 2025, Номер 490, С. 137784 - 137784

Опубликована: Фев. 27, 2025

Язык: Английский

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Pyriproxyfen toxicity to fish and crustaceans: a literature review

Environmental Research, Год журнала: 2025, Номер 274, С. 121295 - 121295

Опубликована: Март 4, 2025

Язык: Английский

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Cellular and individual toxicity of diflubenzuron for the chronic exposure in Daphnia magna: focus on oxidative stress, chitin content, and reproductive outcomes

Ecotoxicology, Год журнала: 2025, Номер unknown

Опубликована: Май 15, 2025

Язык: Английский

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Chronic exposure to low concentration of Diflubenzuron and Pyriproxyfen induces brain oxidative stress and inflammation and alters locomotion in zebrafish (Danio rerio)

Environmental Research, Год журнала: 2024, Номер 264, С. 120278 - 120278

Опубликована: Ноя. 1, 2024

Язык: Английский

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Assessment of toxicity of pyriproxyfen, Bacillus thuringiensis, and malathion and their mixtures used for mosquito control on embryo-larval development and behavior of zebrafish

Environmental Science and Pollution Research, Год журнала: 2024, Номер 31(30), С. 42672 - 42685

Опубликована: Июнь 14, 2024

Язык: Английский

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Pyriproxyfen, villain or good guy? A brief review

Archives of Endocrinology and Metabolism, Год журнала: 2024, Номер 68(special issue)

Опубликована: Янв. 1, 2024

Pyriproxyfen (PPF) acts as a juvenile growth regulator, interfering with normal metamorphosis and blocking the development of insects into adulthood. Although World Health Organization (WHO) considers use PPF at concentration 0.01 mg/L unlikely to pose health risks, recent studies have unveiled potential risks associated exposure non-target organisms. Exposure disrupts insect primarily by mimicking hormones; therefore, concerns linger over its impact on unintended species. Studies highlighted adverse effects aquatic invertebrates, fish, amphibians revealed mortality developmental abnormalities in mosquito species exposed PPF-treated water. Moreover, may act an endocrine disruptor, hormonal pathways crucial for growth, reproduction, behavior Amphibians, instance, display altered reproductive physiology due disruptions signaling caused PPF. The ecological ramifications extend beyond direct toxicity Indirect include shifts food web dynamics ecosystem functioning. Reductions populations, induced PPF, can disrupt availability higher trophic levels, potentially destabilizing community structure equilibrium. Given mounting evidence consequences, robust risk assessment regulatory oversight are imperative. Accurate classification bodies is essential balancing role disease control pest management benefits need safeguard maintain health. Future research must prioritize comprehensive assessments PPF's across various habitats taxa inform evidence-based policymaking.

Язык: Английский

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Acute toxicity of Trypsin Inhibitor from Tamarind seeds in embryo and adult zebrafish (Danio rerio)

Toxicology Reports, Год журнала: 2024, Номер 13, С. 101766 - 101766

Опубликована: Окт. 10, 2024

The trypsin inhibitor isolated from tamarind seeds (TTI) is being investigated for potential applications in the treatment of noncommunicable diseases (NCD), such as hypertension, obesity, and diabetes. This study aimed to assess TTI embryotoxicity acute toxicity adult zebrafish (

Язык: Английский

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Effects of atrazine, diuron and glyphosate mixtures on zebrafish embryos: acute toxicity and oxidative stress responses

Ecotoxicology, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 29, 2024

Язык: Английский

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