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Nanomaterials (Basel). 2018 Jan 4;8(1). pii: E23. doi: 10.3390/nano8010023.

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

Author information

1
Centro de Nanotecnología Aplicada, Facultad de Ciencias, Universidad Mayor, Huechuraba 8580000, Chile. fabian.avila@umayor.cl.
2
Centro de Bioinformática y Simulación Molecular, Facultad de Ingeniería, Universidad de Talca, Talca 3460000, Chile. fabian.avila@umayor.cl.
3
Instituto de Química de Recursos Naturales, Universidad de Talca, Talca 3460000, Chile. amarican@utalca.cl.
4
Instituto de Química de Recursos Naturales, Universidad de Talca, Talca 3460000, Chile. jvillase@utalca.cl.
5
Centro de Bioinformática y Simulación Molecular, Facultad de Ingeniería, Universidad de Talca, Talca 3460000, Chile. marenas@utalca.cl.
6
Centro de Bioinformática y Simulación Molecular, Facultad de Ingeniería, Universidad de Talca, Talca 3460000, Chile. yargandona@utalca.cl.
7
Centro de Bioinformática y Simulación Molecular, Facultad de Ingeniería, Universidad de Talca, Talca 3460000, Chile. jcaballero@utalca.cl.
8
Instituto de Química de Recursos Naturales, Universidad de Talca, Talca 3460000, Chile. eduran@utalca.cl.
9
Biomaterials and Drug Delivery Laboratory, Núcleo Científico Multidisciplinario, Dirección de Investigación, Universidad de Talca, Talca 3460000, Chile. eduran@utalca.cl.

Abstract

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.

KEYWORDS:

absorption; biodegradable; cross-linked PVA hydrogel; dimethoate; pesticide

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