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In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent

Centro de Nanotecnología Aplicada, Facultad de Ciencias, Universidad Mayor, Huechuraba 8580000, Chile
Centro de Bioinformática y Simulación Molecular, Facultad de Ingeniería, Universidad de Talca, Talca 3460000, Chile
Instituto de Química de Recursos Naturales, Universidad de Talca, Talca 3460000, Chile
Biomaterials and Drug Delivery Laboratory, Núcleo Científico Multidisciplinario, Dirección de Investigación, Universidad de Talca, Talca 3460000, Chile
Authors to whom correspondence should be addressed.
Nanomaterials 2018, 8(1), 23;
Received: 30 November 2017 / Revised: 28 December 2017 / Accepted: 30 December 2017 / Published: 4 January 2018
(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)
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This study describes the in-silico design, synthesis, and evaluation of a cross-linked PVA hydrogel (CLPH) for the absorption of organophosphorus pesticide dimethoate from aqueous solutions. The crosslinking effectiveness of 14 dicarboxilic acids was evaluated through in-silico studies using semiempirical quantum mechanical calculations. According to the theoretical studies, the nanopore of PVA cross-linked with malic acid (CLPH-MA) showed the best interaction energy with dimethoate. Later, using all-atom molecular dynamics simulations, three hydrogels with different proportions of PVA:MA (10:2, 10:4, and 10:6) were used to evaluate their interactions with dimethoate. These results showed that the suitable crosslinking degree for improving the affinity for the pesticide was with 20% (W%) of the cross-linker. In the experimental absorption study, the synthesized CLPH-MA20 recovered 100% of dimethoate from aqueous solutions. Therefore, the theoretical data were correlated with the experimental studies. Surface morphology of CLPH-MA20 by Scanning Electron Microscopy (SEM) was analyzed. In conclusion, the ability of CLPH-MA20 to remove dimethoate could be used as a technological alternative for the treatment of contaminated water. View Full-Text
Keywords: cross-linked PVA hydrogel; biodegradable; dimethoate; pesticide; absorption cross-linked PVA hydrogel; biodegradable; dimethoate; pesticide; absorption

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Avila-Salas, F.; Marican, A.; Villaseñor, J.; Arenas-Salinas, M.; Argandoña, Y.; Caballero, J.; Durán-Lara, E.F. In-Silico Design, Synthesis and Evaluation of a Nanostructured Hydrogel as a Dimethoate Removal Agent. Nanomaterials 2018, 8, 23.

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