Nano-detoxification of organophosphate agents by PAMAM derivatives

Esteban F. Durán-Lara, Fabian Ávila-Salas, Sebastian Galaz, Amalraj John, Adolfo Maricán, Margarita Gutiérrez, Fabiane M. Nachtigall, Fernando D. Gonzalez-Nilo, Leonardo S. Santos

Resultado de la investigación: Article

10 Citas (Scopus)

Resumen

For the first time, the adsorption of pesticides such as azinphos-methyl and methamidophos by polyamidoamine (PAMAM) derivatives was studied. Amine groups of PAMAM (G4 and G5) were functionalized with different biomolecules such as folic acid, coumarine, arginine, lysine, and asparagine. Subsequently, the synthesized compounds were used to trap organophosphates (OP), and its affinity to do so was measured by high-performance liquid chromatography (HPLC). The obtained experimental data was compared with the interaction energy values obtained through a nanoinformatic methodology, by using conformational sampling through Euler angles and semi-empirical quantum mechanical calculations. Both, the experimental and the in silico methodology can be employed to screen with high accuracy the molecular interactions between OP agents and the functionalized PAMAM. Furthermore, affinity results by HPLC and molecular dynamics were supported by in vitro enzyme acetylcholinesterase activity assays.

Idioma originalEnglish
Páginas (desde-hasta)580-591
Número de páginas12
PublicaciónJournal of the Brazilian Chemical Society
Volumen26
N.º3
DOI
EstadoPublished - 1 mar 2015

Huella dactilar

Detoxification
Organophosphates
High performance liquid chromatography
Derivatives
Azinphosmethyl
Coumarins
Molecular interactions
Asparagine
Enzyme activity
Biomolecules
Acetylcholinesterase
Folic Acid
Pesticides
Lysine
Amines
Arginine
Molecular dynamics
Assays
Sampling
Adsorption

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

Durán-Lara, E. F., Ávila-Salas, F., Galaz, S., John, A., Maricán, A., Gutiérrez, M., ... Santos, L. S. (2015). Nano-detoxification of organophosphate agents by PAMAM derivatives. Journal of the Brazilian Chemical Society, 26(3), 580-591. https://doi.org/10.5935/0103-5053.20150013
Durán-Lara, Esteban F. ; Ávila-Salas, Fabian ; Galaz, Sebastian ; John, Amalraj ; Maricán, Adolfo ; Gutiérrez, Margarita ; Nachtigall, Fabiane M. ; Gonzalez-Nilo, Fernando D. ; Santos, Leonardo S. / Nano-detoxification of organophosphate agents by PAMAM derivatives. En: Journal of the Brazilian Chemical Society. 2015 ; Vol. 26, N.º 3. pp. 580-591.
@article{50c3b80e5746447abeec026c72d78ab0,
title = "Nano-detoxification of organophosphate agents by PAMAM derivatives",
abstract = "For the first time, the adsorption of pesticides such as azinphos-methyl and methamidophos by polyamidoamine (PAMAM) derivatives was studied. Amine groups of PAMAM (G4 and G5) were functionalized with different biomolecules such as folic acid, coumarine, arginine, lysine, and asparagine. Subsequently, the synthesized compounds were used to trap organophosphates (OP), and its affinity to do so was measured by high-performance liquid chromatography (HPLC). The obtained experimental data was compared with the interaction energy values obtained through a nanoinformatic methodology, by using conformational sampling through Euler angles and semi-empirical quantum mechanical calculations. Both, the experimental and the in silico methodology can be employed to screen with high accuracy the molecular interactions between OP agents and the functionalized PAMAM. Furthermore, affinity results by HPLC and molecular dynamics were supported by in vitro enzyme acetylcholinesterase activity assays.",
keywords = "Acetylcholinesterase activity (aChE), Azinphos-methyl (AZM), Methamidophos (MMP), Pesticides, Polyamidoamine (PAMAM), Semi-empirical calculations",
author = "Dur{\'a}n-Lara, {Esteban F.} and Fabian {\'A}vila-Salas and Sebastian Galaz and Amalraj John and Adolfo Maric{\'a}n and Margarita Guti{\'e}rrez and Nachtigall, {Fabiane M.} and Gonzalez-Nilo, {Fernando D.} and Santos, {Leonardo S.}",
year = "2015",
month = "3",
day = "1",
doi = "10.5935/0103-5053.20150013",
language = "English",
volume = "26",
pages = "580--591",
journal = "Journal of the Brazilian Chemical Society",
issn = "0103-5053",
publisher = "Sociedade Brasileira de Quimica",
number = "3",

}

Durán-Lara, EF, Ávila-Salas, F, Galaz, S, John, A, Maricán, A, Gutiérrez, M, Nachtigall, FM, Gonzalez-Nilo, FD & Santos, LS 2015, 'Nano-detoxification of organophosphate agents by PAMAM derivatives', Journal of the Brazilian Chemical Society, vol. 26, n.º 3, pp. 580-591. https://doi.org/10.5935/0103-5053.20150013

Nano-detoxification of organophosphate agents by PAMAM derivatives. / Durán-Lara, Esteban F.; Ávila-Salas, Fabian; Galaz, Sebastian; John, Amalraj; Maricán, Adolfo; Gutiérrez, Margarita; Nachtigall, Fabiane M.; Gonzalez-Nilo, Fernando D.; Santos, Leonardo S.

En: Journal of the Brazilian Chemical Society, Vol. 26, N.º 3, 01.03.2015, p. 580-591.

Resultado de la investigación: Article

TY - JOUR

T1 - Nano-detoxification of organophosphate agents by PAMAM derivatives

AU - Durán-Lara, Esteban F.

AU - Ávila-Salas, Fabian

AU - Galaz, Sebastian

AU - John, Amalraj

AU - Maricán, Adolfo

AU - Gutiérrez, Margarita

AU - Nachtigall, Fabiane M.

AU - Gonzalez-Nilo, Fernando D.

AU - Santos, Leonardo S.

PY - 2015/3/1

Y1 - 2015/3/1

N2 - For the first time, the adsorption of pesticides such as azinphos-methyl and methamidophos by polyamidoamine (PAMAM) derivatives was studied. Amine groups of PAMAM (G4 and G5) were functionalized with different biomolecules such as folic acid, coumarine, arginine, lysine, and asparagine. Subsequently, the synthesized compounds were used to trap organophosphates (OP), and its affinity to do so was measured by high-performance liquid chromatography (HPLC). The obtained experimental data was compared with the interaction energy values obtained through a nanoinformatic methodology, by using conformational sampling through Euler angles and semi-empirical quantum mechanical calculations. Both, the experimental and the in silico methodology can be employed to screen with high accuracy the molecular interactions between OP agents and the functionalized PAMAM. Furthermore, affinity results by HPLC and molecular dynamics were supported by in vitro enzyme acetylcholinesterase activity assays.

AB - For the first time, the adsorption of pesticides such as azinphos-methyl and methamidophos by polyamidoamine (PAMAM) derivatives was studied. Amine groups of PAMAM (G4 and G5) were functionalized with different biomolecules such as folic acid, coumarine, arginine, lysine, and asparagine. Subsequently, the synthesized compounds were used to trap organophosphates (OP), and its affinity to do so was measured by high-performance liquid chromatography (HPLC). The obtained experimental data was compared with the interaction energy values obtained through a nanoinformatic methodology, by using conformational sampling through Euler angles and semi-empirical quantum mechanical calculations. Both, the experimental and the in silico methodology can be employed to screen with high accuracy the molecular interactions between OP agents and the functionalized PAMAM. Furthermore, affinity results by HPLC and molecular dynamics were supported by in vitro enzyme acetylcholinesterase activity assays.

KW - Acetylcholinesterase activity (aChE)

KW - Azinphos-methyl (AZM)

KW - Methamidophos (MMP)

KW - Pesticides

KW - Polyamidoamine (PAMAM)

KW - Semi-empirical calculations

UR - http://www.scopus.com/inward/record.url?scp=84923887150&partnerID=8YFLogxK

U2 - 10.5935/0103-5053.20150013

DO - 10.5935/0103-5053.20150013

M3 - Article

AN - SCOPUS:84923887150

VL - 26

SP - 580

EP - 591

JO - Journal of the Brazilian Chemical Society

JF - Journal of the Brazilian Chemical Society

SN - 0103-5053

IS - 3

ER -

Durán-Lara EF, Ávila-Salas F, Galaz S, John A, Maricán A, Gutiérrez M y otros. Nano-detoxification of organophosphate agents by PAMAM derivatives. Journal of the Brazilian Chemical Society. 2015 mar 1;26(3):580-591. https://doi.org/10.5935/0103-5053.20150013