Calcium-alginate-chitosan nanoparticle as a potential solution for pesticide removal, a computational approach

Yáñez, Osvaldo; Alegría-Arcos, Melissa; Suardiaz, Reynier; Morales-Quintana, Luis; Castro, Ricardo I.; Palma-Olate, Jonathan; Galarza, Christian; Catagua-González, Ángel; Rojas-Pérez, Víctor; Urra, Gabriela; Hernández-Rodríguez, Erix W.; Bustos, Daniel

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dc.contributor.author	Yáñez, Osvaldo
dc.contributor.author	Alegría-Arcos, Melissa
dc.contributor.author	Suardiaz, Reynier
dc.contributor.author	Morales-Quintana, Luis
dc.contributor.author	Castro, Ricardo I.
dc.contributor.author	Palma-Olate, Jonathan
dc.contributor.author	Galarza, Christian
dc.contributor.author	Catagua-González, Ángel
dc.contributor.author	Rojas-Pérez, Víctor
dc.contributor.author	Urra, Gabriela
dc.contributor.author	Hernández-Rodríguez, Erix W.
dc.contributor.author	Bustos, Daniel
dc.date.accessioned	2023-09-04T12:40:07Z
dc.date.available	2023-09-04T12:40:07Z
dc.date.issued	2023
dc.identifier.uri	http://repositorio.ucm.cl/handle/ucm/4949
dc.description.abstract	Pesticides 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.	es_CL
dc.language.iso	en	es_CL
dc.rights	Atribución-NoComercial-SinDerivadas 3.0 Chile	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/3.0/cl/	*
dc.source	Polymers, 15(14), 3020	es_CL
dc.subject	Virtual screening	es_CL
dc.subject	Ensemble-docking	es_CL
dc.subject	Molecular dynamics simulation	es_CL
dc.subject	Alginate-chitosan	es_CL
dc.subject	Nanoparticle	es_CL
dc.subject	Polyelectrolyte matrix	es_CL
dc.subject	Pesticide adsorption	es_CL
dc.title	Calcium-alginate-chitosan nanoparticle as a potential solution for pesticide removal, a computational approach	es_CL
dc.type	Article	es_CL
dc.ucm.facultad	Facultad de Medicina	es_CL
dc.ucm.indexacion	Scopus	es_CL
dc.ucm.indexacion	Isi	es_CL
dc.ucm.uri	mdpi.com/2073-4360/15/14/3020	es_CL
dc.ucm.doi	doi.org/10.3390/polym15143020	es_CL