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dc.contributor.authorYáñez, Osvaldo
dc.contributor.authorAlegría-Arcos, Melissa
dc.contributor.authorSuardiaz, Reynier
dc.contributor.authorMorales-Quintana, Luis
dc.contributor.authorCastro, Ricardo I.
dc.contributor.authorPalma-Olate, Jonathan
dc.contributor.authorGalarza, Christian
dc.contributor.authorCatagua-González, Ángel
dc.contributor.authorRojas-Pérez, Víctor
dc.contributor.authorUrra, Gabriela
dc.contributor.authorHernández-Rodríguez, Erix W.
dc.contributor.authorBustos, Daniel
dc.date.accessioned2024-04-10T01:25:38Z
dc.date.available2024-04-10T01:25:38Z
dc.date.issued2023
dc.identifier10.3390/polym15143020
dc.identifier.issn20734360
dc.identifier.urihttps://hdl.handle.net/20.500.12728/10599
dc.description.abstractPesticides have a significant negative impact on the environment, non-target organisms, and human health. To address these issues, sustainable pest management practices and government regulations are necessary. However, biotechnology can provide additional solutions, such as the use of polyelectrolyte complexes to encapsulate and remove pesticides from water sources. We introduce a computational methodology to evaluate the capture capabilities of Calcium-Alginate-Chitosan (CAC) nanoparticles for a broad range of pesticides. By employing ensemble-docking and molecular dynamics simulations, we investigate the intermolecular interactions and absorption/adsorption characteristics between the CAC nanoparticles and selected pesticides. Our findings reveal that charged pesticide molecules exhibit more than double capture rates compared to neutral counterparts, owing to their stronger affinity for the CAC nanoparticles. Non-covalent interactions, such as van der Waals forces, π-π stacking, and hydrogen bonds, are identified as key factors which stabilized the capture and physisorption of pesticides. Density profile analysis confirms the localization of pesticides adsorbed onto the surface or absorbed into the polymer matrix, depending on their chemical nature. The mobility and diffusion behavior of captured compounds within the nanoparticle matrix is assessed using mean square displacement and diffusion coefficients. Compounds with high capture levels exhibit limited mobility, indicative of effective absorption and adsorption. Intermolecular interaction analysis highlights the significance of hydrogen bonds and electrostatic interactions in the pesticide-polymer association. Notably, two promising candidates, an antibiotic derived from tetracycline and a rodenticide, demonstrate a strong affinity for CAC nanoparticles. This computational methodology offers a reliable and efficient screening approach for identifying effective pesticide capture agents, contributing to the development of eco-friendly strategies for pesticide removal. © 2023 by the authors.es_ES
dc.description.sponsorshipANID FONDECYT, (11230033, 3170107); Royal Society of Chemistry, RSC, (MCIN/AEI/10.13039/501100011033, PID2020-113147GA-I00, PID2021-122839NB-I00, R20-6912, R21-6448709305)es_ES
dc.language.isoenes_ES
dc.publisherMultidisciplinary Digital Publishing Institute (MDPI)es_ES
dc.subjectalginate-chitosanes_ES
dc.subjectensemble-dockinges_ES
dc.subjectmolecular dynamics simulationes_ES
dc.subjectnanoparticlees_ES
dc.subjectpesticide adsorptiones_ES
dc.subjectpolyelectrolyte matrixes_ES
dc.subjectvirtual screeninges_ES
dc.titleCalcium-Alginate-Chitosan Nanoparticle as a Potential Solution for Pesticide Removal, a Computational Approaches_ES
dc.typeArticlees_ES


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