Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives

Durán-Lara, Esteban F.; Ávila-Salas, Fabián; Galaz, Sebastian; John, Amalraj; Maricán, Adolfo; Gutiérrez, Margarita; Nachtigall, Fabiane M.; González‐Nilo, Fernando; Santos, Leonardo S.

doi:10.5935/0103-5053.20150013

Cited by 9 publications

(14 citation statements)

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“…Firstly, interaction energies (ΔE) of VA and its cation radical with each amino acid of the solvent-exposed reactive site of LiPH8 (residues located at the Trp171 environment) were calculated using a computational strategy implemented by Avila-Salas et al [19] which couples a Monte Carlo conformational sampling [20] and ΔE calculations at the SQM level [[19], [20], [21], [22]] (Fig. S1).…”

Section: Methodsmentioning

confidence: 99%

Binding and Catalytic Mechanisms of Veratryl Alcohol Oxidation by Lignin Peroxidase: A Theoretical and Experimental Study

Romero

Fernández‐Fueyo

Ávila-Salas

et al. 2019

Computational and Structural Biotechnology Journal

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Lignin peroxidase (LiP) and its natural substrate veratryl alcohol (VA) play a crucial role in lignin degradation by white-rot fungi. Understanding the molecular determinants for the interaction of this enzyme with its substrates is essential in the rational design of engineered peroxidases for biotechnological application. Here, we combine computational and experimental approaches to analyze the interaction of Phanerochaete chrysosporium LiP (isoenzyme H8) with VA and its radical cation (VA •+ , resulting from substrate oxidation by the enzyme). Interaction energy calculations at semiempirical quantum mechanical level (SQM) between LiP and VA/VA •+ enabled to identify those residues at the acidic environment of catalytic Trp171 involved in the main interactions. Then, a battery of variants, with single and multiple mutations at these residues (Glu168, Asp165, Glu250, Asp264, and Phe267), was generated by directed mutagenesis, and their kinetics parameters were estimated on VA and two additional substrates. The experimental results show that Glu168 and Glu250 are crucial for the binding of VA, with Glu250 also contributing to the turnover of the enzyme. The experimental results were further rationalized through new calculations of interaction energies between VA/VA •+ and LiP with each of the single mutations. Finally, the delocalization of spin density was determined with quantum mechanics/molecular mechanics calculations (QM/MM), further supporting the contribution of Glu250 to VA oxidation at Trp171.

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Section: Methodsmentioning

confidence: 99%

Binding and Catalytic Mechanisms of Veratryl Alcohol Oxidation by Lignin Peroxidase: A Theoretical and Experimental Study

Romero

Fernández‐Fueyo

Ávila-Salas

et al. 2019

Computational and Structural Biotechnology Journal

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“…Human exposure to OP compounds can decrease the activity of vital neurotransmitters, resulting in incapacitating symptoms that vary from rhinorrhea, excessive salivation, perspiration, lacrimation, headaches, nausea, vomiting, abdominal pain, chest tightness, dyspnea, involuntary urination and defecation, muscle fasciculation, seizures, coma, and potentially even death [ 2 , 3 ]. Dimethoate ( O , O -dimethyl- S -methylcarbamoyl methylphosphorothioate), or DMT, is one of the most widely used OP compounds [ 4 ] ( Table 1 ). This compound is widely used as an insecticide on crops (e.g., wheat, alfalfa, corn, and cotton), orchards, in forestry, and for residential purposes.…”

Section: Introductionmentioning

confidence: 99%

“…The aim of the present study was to design, synthesize, and evaluate a non-toxic and low-cost hydrogel based on cross-linked poly (vinyl alcohol) for the absorption of DMT from aqueous solutions. The effectiveness as crosslinking agent of 14 dicarboxilic acids was evaluated using a semiempirical quantum mechanical methodology [ 4 , 12 , 26 , 27 , 28 ], which allowed for estimating the interaction energy of nano-pore/DMT complexes. The experimental absorption capacity of the superabsorbent hydrogel as a strategy to remove DMT from aqueous solution was determined.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2018

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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.

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“…The action of this type of pesticide is based on its capacity to bind the active site of acetylcholinesterase, resulting in an accumulation of acetylcholine at the neuron synapses. The neurotransmitter accumulation leads to symptoms related to the autonomous nervous system and the central nervous system . Therefore, the occurrence of persistent pesticides in water bodies can cause serious health hazards…”

Section: Introductionmentioning

confidence: 99%

Methamidophos removal from aqueous solutions using a super adsorbent based on crosslinked poly(vinyl alcohol) hydrogel

Valdés

Ávila-Salas

Maricán

et al. 2017

J of Applied Polymer Sci

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This study describes the absorption of methamidophos (MMP) from aqueous solution by crosslinked poly(vinyl alcohol) (PVA) hydrogel synthesized using malic acid (MA) as a crosslinker (CLPHMA). The prepared hydrogels were characterized by FTIR spectroscopy, scanning electron microscopy, and the thermal properties were studied by using thermal gravimetric analysis. Also, the swelling index as a function of PVA:MA composition and pH were studied. An in silico rational study, which involved all‐atom molecular dynamics simulations of PVA:MA systems in proportions 10:2, 10:4, and 10:6 was performed. The in silico studies concluded that the more suitable crosslinking degree for MMP pesticide removal is with the 20% (wt %) of crosslinker (CLPHMA‐20). The experimental analysis of MMP removal with CLPHMA was performed as well. It was found that the prepared CLPHMA‐20 had a great efficiency to recover around 86% of MMP from their solutions. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 45964.

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Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives

Cited by 9 publications

References 0 publications

Binding and Catalytic Mechanisms of Veratryl Alcohol Oxidation by Lignin Peroxidase: A Theoretical and Experimental Study

Binding and Catalytic Mechanisms of Veratryl Alcohol Oxidation by Lignin Peroxidase: A Theoretical and Experimental Study

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

Methamidophos removal from aqueous solutions using a super adsorbent based on crosslinked poly(vinyl alcohol) hydrogel

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