Deleted Journal, Journal Year: 2024, Volume and Issue: unknown
Published: Dec. 1, 2024
Language: Английский
Deleted Journal, Journal Year: 2024, Volume and Issue: unknown
Published: Dec. 1, 2024
Language: Английский
Water Research, Journal Year: 2024, Volume and Issue: 257, P. 121660 - 121660
Published: April 22, 2024
Language: Английский
Citations
46Fish & Shellfish Immunology, Journal Year: 2025, Volume and Issue: 157, P. 110118 - 110118
Published: Jan. 12, 2025
Language: Английский
Citations
1Journal of Hazardous Materials, Journal Year: 2025, Volume and Issue: unknown, P. 138008 - 138008
Published: March 1, 2025
Language: Английский
Citations
1Pesticide Biochemistry and Physiology, Journal Year: 2024, Volume and Issue: 203, P. 106017 - 106017
Published: July 6, 2024
Language: Английский
Citations
6Pesticide Biochemistry and Physiology, Journal Year: 2024, Volume and Issue: 202, P. 105941 - 105941
Published: May 3, 2024
Language: Английский
Citations
5Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)
Published: Oct. 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.
Language: Английский
Citations
5The Science of The Total Environment, Journal Year: 2024, Volume and Issue: 926, P. 172000 - 172000
Published: March 27, 2024
Language: Английский
Citations
4Environmental Pollution, Journal Year: 2024, Volume and Issue: 358, P. 124526 - 124526
Published: July 9, 2024
Language: Английский
Citations
4Journal of Hazardous Materials, Journal Year: 2025, Volume and Issue: 490, P. 137830 - 137830
Published: March 5, 2025
Language: Английский
Citations
0Ecotoxicology and Environmental Safety, Journal Year: 2025, Volume and Issue: 296, P. 118203 - 118203
Published: April 21, 2025
Language: Английский
Citations
0