The characteristics of Raman spectroscopy of fenbendazole-gold nanoparticles based on the chemical adsorption effect

Lian, Shuai; Gao, Xun; Song, Chao; Li, Hui; Lin, Jingquan

doi:10.1016/j.saa.2021.119799

Cited by 7 publications

(3 citation statements)

References 42 publications

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“…To simulate the local chemical environment of AuNPs surface in SERS effect, we opted for Au 6 planar atomic clusters as a representative model for AuNPs surface. This atomic cluster structure exhibits excellent performance in mimicking the substrate surface’s local chemical environment. − To prevent the molecular frontier orbital energies and derived parameters from being overestimated, at the same theoretical level (B3LYP), the ground-state energy and molecular frontier orbital energies of the AFB1/M1-Au 6 complex were calculated using the effective core potential Lanl2dz. As range-separated functionals exhibit relatively good performance in assessing charge transfer effects between molecules and noble metals, we utilized the CAM-B3LYP functional with the effective core potential Lanl2dz to compute the theoretical SERS spectra of AFB1/M1-Au 6 .…”

Section: Computational Detailsmentioning

confidence: 99%

Density Functional Theory Study on the Interaction between Aflatoxin B1/M1 and Gold Substrate

Lian,

Li,

2024

Langmuir

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Aflatoxin M1 (AFM1) and its precursor, Aflatoxin B1 (AFB1), are highly pathogenic and mutagenic substances, making the detection and sensing of AFB1/M1 a long-standing focus of researchers. Among various detection techniques, surface-enhanced Raman spectroscopy (SERS) is considered an ideal method for AFB1/M1 detection due to its ability not only to enhance characteristic frequencies but also to detect shifts in these frequencies with high repeatability. Therefore, we employed density functional theory in conjunction with surface-enhanced Raman spectroscopy to investigate the interaction between AFB1/M1 and a Au substrate in the context of the SERS effect for the first time. To predict the potential binding sites of AFB1/M1 and Au within the SERS effect, we performed calculations on the molecular electrostatic potential of AFB1/M1. Considering the crucial role of the binding energy in molecular docking studies, we computed the binding energy between two molecules interacting with Au at different binding sites. The molecular frontier orbitals and related chemical parameters of AFB1/M1 and “molecular-Au” complexes were computed to elucidate the alterations in AFB1/M1 molecules under the SERS effect. Subsequently, the theoretical Raman spectra of AFB1/M1 and the complexes were compared and analyzed, enabling determination of the adsorption conformation of AFB1/M1 on the gold surface based on SERS surface selection rules. These findings not only provide a deeper understanding of the interaction mechanism between molecules and substrates in the SERS effect but also offer theoretical support for developing novel aflatoxin SERS sensors.

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Section: Computational Detailsmentioning

confidence: 99%

Density Functional Theory Study on the Interaction between Aflatoxin B1/M1 and Gold Substrate

Lian,

Li,

2024

Langmuir

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“…Fenbendazole (FBZ) is an anthelmintic that has been widely studied as a repurposed drug for the treatment of cancer [1][2][3]. FBZ functions through the prevention of tubulin polymerization, thereby impeding cell mitosis [4]. It is used orally as an antiparasitic agent [5]; however, its delivery is limited due to the aggressive environment of the gastrointestinal tract (GIT; pH range of 1.5-8), as well as poor stability, solubility, and permeability [6].…”

Section: Introductionmentioning

confidence: 99%

β-Lactoglobulin-Modified Mesoporous Silica Nanoparticles: A Promising Carrier for the Targeted Delivery of Fenbendazole into Prostate Cancer Cells

et al. 2022

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The clinical utilization of fenbendazole (FBZ) as a potential anticancer drug has been limited due to its low water solubility, which causes its low bioavailability. The development of a drug nanoformulation that includes the solubilizing agent as a drug carrier can improve solubility and bioavailability. In this study, Mobil Composition of Matter Number 48 (MCM-48) nanoparticles were synthesized and functionalized with succinylated β-lactoglobulin (BLG) to prevent early-burst drug release. The BLG-modified amine-functionalized MCM-48 (MCM-BLG) nanoparticles were loaded with FBZ to produce the drug nanoformulation (FBZ-MCM-BLG) and improved the water solubility and, consequently, its anticancer effects against human prostate cancer PC-3 cells. The prepared FBZ-MCM-BLG was characterized in terms of size, zeta potential, drug loading capacity, morphology, thermal and chemical analyses, drug release, cellular uptake, cell viability, cell proliferation, production of reactive oxygen species (ROS), and cell migration. The results demonstrated that the FBZ-MCM-BLG nanoparticles have a spherical morphology with a size and zeta potential of 369 ± 28 nm and 28 ± 0.4 mV, respectively. The drug loading efficiency of the new nanoformulation was 19%. The release of FBZ was pH-dependent; a maximum cumulative release of about 76 and 62% in 12 h and a burst release of 53 and 38% in the first 0.5 h was observed at pH 1.2 and 6.8, respectively. The prepared FBZ-MCM-BLG formulation demonstrated higher cytotoxicity effects against PC-3 cells by 5.6- and 1.8-fold, respectively, when compared to FBZ and FBZ-MCM nanoparticles. The new formulation also increased the production of ROS by 1.6- and 1.2-fold and inhibited the migration of PC-3 cells when compared to the FBZ and FBZ-MCM nanoparticles, respectively. Overall, FBZ-MCM-BLG nanoparticles improved FBZ delivery to PC-3 cells and have the potential to be evaluated for the treatment of prostate cancer following a comprehensive in vivo study.

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“…Calculation by the density functional theory (DFT) method can help to better understand the adsorption status on the metal surface . The combination of the SERS method with DFT to study the molecular–metal interaction has been proved to be an effective means to study the effect of chemical adsorption. − …”

Section: Introductionmentioning

confidence: 99%

Chemical Enhancement Effect of Icotinib–Au Complex Studied by Combined Density Functional Theory and Surface-Enhanced Raman Scattering

et al. 2021

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Icotinib is an epidermal growth factor receptor tyrosine kinase inhibitor used in the treatment of non-small cell lung cancer. The charge transfer effect between gold nanoparticles (AuNPs) and icotinib molecules can be used as a model to study the adsorption mechanism between molecules and metal. The adsorption of icotinib on the AuNP surface was confirmed by UV−vis and transmission electron microscopy (TEM) experiments. To explain the nature of chemisorption between icotinib and AuNPs from a theoretical perspective, the molecular correlation properties of the complex model of icotinib−Au 6 were studied by the density functional theory method. By studying the molecular electrostatic potential of an icotinib molecule, four potential binding sites of the icotinib molecule were predicted. The calculation results of binding energy showed that the complex formed by chemisorption of icotinib through acetylene group and Au 6 was the most stable one. The molecular frontier orbitals of icotinib and icotinib-Au 6 confirmed that the charge transfer effect occurred on the acetylene group, benzene ring, and quinazoline ring of the icotinib molecule. The Herzberg−Teller surface selection rule was used to explain selective enhancement in the theoretically calculated Raman spectra. By comparing the spectra of theory and experiment, the cause of spectral peak shift and broadening that appeared in the surface-enhanced Raman scattering spectrum compared with the normal Raman spectrum was explained as well. This work would contribute to the development and application of the icotinib−Au drug carrier system.

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The characteristics of Raman spectroscopy of fenbendazole-gold nanoparticles based on the chemical adsorption effect

Cited by 7 publications

References 42 publications

Density Functional Theory Study on the Interaction between Aflatoxin B1/M1 and Gold Substrate

Density Functional Theory Study on the Interaction between Aflatoxin B1/M1 and Gold Substrate

β-Lactoglobulin-Modified Mesoporous Silica Nanoparticles: A Promising Carrier for the Targeted Delivery of Fenbendazole into Prostate Cancer Cells

Chemical Enhancement Effect of Icotinib–Au Complex Studied by Combined Density Functional Theory and Surface-Enhanced Raman Scattering

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