A Theoretical Approach on the Ability of Functionalized Gold Nanoparticles for Detection of Cd

Overview

Journal Sci Rep

Specialty Science

Date 2021 Dec 7

PMID 34873260

Citations 3

Authors

Mohammad Khavani

Aliyeh Mehranfar

Mohammad Izadyar

Affiliations

Soon will be listed here.

Abstract

Cadmium (Cd) as a toxic element that is widely present in water, soil, and air has important effects on human health, therefore proposing an accurate and selective method for detection of this element is of importance. In this article, by employing full atomistic molecular dynamics (MD) simulations and density functional theory dispersion corrected (DFT-D3) calculations, the effects of 6-mercaptonicotinic acid (MNA) and L-cysteine (CYS) on the stability of gold nanoparticles (AuNPs) and their sensitivity against Cd were investigated. The obtained results indicate that pure AuNPs are not stable in water, while functionalized AuNPs with CYS and MNA groups have considerable stability without aggregation. In other words, the functional groups on the surface of AuNPs elevate their resistance against aggregation by an increase in the repulsive interactions between the gold nanoparticles. Moreover, functionalized AuNPs have considerable ability for selective detection of Cd in the presence of different metal ions. Based on the MD simulation results, MNA-CYS-AuNPs (functionalized AuNPs with both functional groups) have the maximum sensitivity against Cd in comparison with MNA-AuNPs and CYS-AuNPs due to the strong electrostatic interactions. DFT-D3 calculations reveal that the most probable interactions between the metal ions and functional groups are electrostatic, and Cd can aggregate functionalized AuNPs due to strong electrostatic interactions with MNA and CYS groups. Moreover, charge transfer and donor-acceptor analyses show that molecular orbital interactions between the functional groups and Cd can be considered as the driving force for AuNPs aggregation. A good agreement between the theoretical results and experimental data confirms the importance of the molecular modeling methods as a fast scientific protocol for designing new functionalized nanoparticles for application in different fields.

Citing Articles

Optical and Chiroptical Stimuli-Responsive Chiral AgNPs@H-Leu-Poly(phenylacetylene) Nanocomposites in Water.

Fernandez-Miguez M, Nunez-Martinez M, Suarez-Picado E, Quinoa E, Freire F ACS Nano. 2024; 18(42):28822-28833.

PMID: 39382101 PMC: 11503914. DOI: 10.1021/acsnano.4c08622.

Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics study.

Meltonyan A, Poghosyan A, Sargsyan S J Mol Model. 2023; 29(10):316.

PMID: 37710138 DOI: 10.1007/s00894-023-05722-1.

Nucleation and growth of gold nanoparticles in the presence of different surfactants. A dissipative particle dynamics study.

Suarez-Lopez R, Puntes V, Bastus N, Herves C, Jaime C Sci Rep. 2022; 12(1):13926.

PMID: 35977997 PMC: 9385746. DOI: 10.1038/s41598-022-18155-2.

References

Cortie M, McDonagh A . Synthesis and optical properties of hybrid and alloy plasmonic nanoparticles. Chem Rev. 2011; 111(6):3713-35. DOI: 10.1021/cr1002529. View

Politi J, Spadavecchia J, Fiorentino G, Antonucci I, De Stefano L . Arsenate reductase from Thermus thermophilus conjugated to polyethylene glycol-stabilized gold nanospheres allow trace sensing and speciation of arsenic ions. J R Soc Interface. 2016; 13(123). PMC: 5095221. DOI: 10.1098/rsif.2016.0629. View

Liu P, Han L, Wang F, Li X, Petrenko V, Liu A . Sensitive colorimetric immunoassay of Vibrio parahaemolyticus based on specific nonapeptide probe screening from a phage display library conjugated with MnO nanosheets with peroxidase-like activity. Nanoscale. 2018; 10(6):2825-2833. DOI: 10.1039/c7nr06633c. View

Templeton D, Liu Y . Multiple roles of cadmium in cell death and survival. Chem Biol Interact. 2010; 188(2):267-75. DOI: 10.1016/j.cbi.2010.03.040. View

Nawrot T, Staessen J, Roels H, Munters E, Cuypers A, Richart T . Cadmium exposure in the population: from health risks to strategies of prevention. Biometals. 2010; 23(5):769-82. DOI: 10.1007/s10534-010-9343-z. View

Malekpour A, Hajialigol S, Taher M . Study on solid-phase extraction and flame atomic absorption spectrometry for the selective determination of cadmium in water and plant samples with modified clinoptilolite. J Hazard Mater. 2009; 172(1):229-33. DOI: 10.1016/j.jhazmat.2009.06.163. View

Wan Z, Xu Z, Wang J . Flow injection on-line solid phase extraction for ultra-trace lead screening with hydride generation atomic fluorescence spectrometry. Analyst. 2005; 131(1):141-7. DOI: 10.1039/b511829h. View

Guo W, Hu S, Xiao Y, Zhang H, Xie X . Direct determination of trace cadmium in environmental samples by dynamic reaction cell inductively coupled plasma mass spectrometry. Chemosphere. 2010; 81(11):1463-8. DOI: 10.1016/j.chemosphere.2010.08.056. View

Yunus S, Charles S, Dubois F, Donckt E . Simultaneous determination of cadmium (II) and zinc (II) by molecular fluorescence spectroscopy and multiple linear regression using an anthrylpentaazamacrocycle chemosensor. J Fluoresc. 2007; 18(2):499-506. DOI: 10.1007/s10895-007-0291-0. View

10.

Zhang Y, Li B, Xu C . Visual detection of ascorbic acid via alkyne-azide click reaction using gold nanoparticles as a colorimetric probe. Analyst. 2010; 135(7):1579-84. DOI: 10.1039/c0an00056f. View

11.

Feng J, Guo H, Li Y, Wang Y, Chen W, Wang A . Single molecular functionalized gold nanoparticles for hydrogen-bonding recognition and colorimetric detection of dopamine with high sensitivity and selectivity. ACS Appl Mater Interfaces. 2013; 5(4):1226-31. DOI: 10.1021/am400402c. View

12.

Xia X, Long Y, Wang J . Glucose oxidase-functionalized fluorescent gold nanoclusters as probes for glucose. Anal Chim Acta. 2013; 772:81-6. DOI: 10.1016/j.aca.2013.02.025. View

13.

Sener G, Uzun L, Denizli A . Colorimetric sensor array based on gold nanoparticles and amino acids for identification of toxic metal ions in water. ACS Appl Mater Interfaces. 2014; 6(21):18395-400. DOI: 10.1021/am5071283. View

14.

Politi J, Spadavecchia J, Iodice M, De Stefano L . Oligopeptide-heavy metal interaction monitoring by hybrid gold nanoparticle based assay. Analyst. 2014; 140(1):149-55. DOI: 10.1039/c4an01491j. View

15.

Tavanti F, Pedone A, Menziani M, Alexander-Katz A . Computational Insights into the Binding of Monolayer-Capped Gold Nanoparticles onto Amyloid-β Fibrils. ACS Chem Neurosci. 2020; 11(19):3153-3160. DOI: 10.1021/acschemneuro.0c00497. View

16.

Xue Y, Zhao H, Wu Z, Li X, He Y, Yuan Z . Colorimetric detection of Cd2+ using gold nanoparticles cofunctionalized with 6-mercaptonicotinic acid and L-cysteine. Analyst. 2011; 136(18):3725-30. DOI: 10.1039/c1an15238f. View

17.

Li P, Roberts B, Chakravorty D, Merz Jr K . Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent. J Chem Theory Comput. 2013; 9(6):2733-2748. PMC: 3728907. DOI: 10.1021/ct400146w. View

18.

Heinz H, Lin T, Mishra R, Emami F . Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: the INTERFACE force field. Langmuir. 2013; 29(6):1754-65. DOI: 10.1021/la3038846. View

19.

Pohjolainen E, Chen X, Malola S, Groenhof G, Hakkinen H . A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters. J Chem Theory Comput. 2016; 12(3):1342-50. DOI: 10.1021/acs.jctc.5b01053. View

20.

Risthaus T, Grimme S . Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes. J Chem Theory Comput. 2015; 9(3):1580-91. DOI: 10.1021/ct301081n. View