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Natural Sciences Issue (Vietnamese)
Date Published:
03/05/2026
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Nguyen-Thi, T. H., Nguyen-Thi, T. T., Nguyen-Thi, D. K., Phan, H. N., & Phạm, V. N. (2026). DFT investiogations on the interaction mechanisms between Aflatoxin B1 and Aun gold cluster (n = 2 – 6). Dong Thap University Journal of Science, Online First. https://doi.org/10.52714/dthu.ns.3168.1924
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DFT investiogations on the interaction mechanisms between Aflatoxin B1 and Aun gold cluster (n = 2 – 6)
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Abstract
Density functional theory (DFT) calculations were employed to clarify the interaction mechanism between aflatoxin B1 (AFB1) and gold atomic clusters Aun (n = 2 – 6) at the atomic level. Enegetic calculations and electronic structure analyses were carried out using the PBE exchange–correlation functional in combination with the cc-pVDZ-PP basis set for Au atoms and the cc-pVTZ basis set for nonmetal atoms. To account for solvent effects, the IEF-PCM model was applied alongside gas-phase calculations to simulate an aqueous environment. The results indicate that AFB1 adsorbs onto Aun clusters (n = 2 – 6) via oxygen atoms, with negative adsorption energies in both environments, confirming the spontaneous nature of the adsorption process. This interaction leads to a significant reduction in the energy band gap ( ) of the system, suggesting potential applications in electrochemical sensors for AFB1 detection. In addition, the surface-enhanced Raman scattering (SERS) spectra of the Aun–AFB1 complexes exhibit pronounced changes compared to the free molecule, providing a basis for the selective identification of AFB1 on gold-based substrates. This study offers quantitative insights into the interaction characteristics between AFB1 and gold clusters and highlights the potential of gold nanoclusters for the development of biosensors in food safety monitoring.
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References
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Wang, H., Liu, M., Zhang, Y., Zhao, H., Lu, W., & Lin, T. (2022). Rapid detection of Aspergillus flavus and quantitative determination of aflatoxin B₁ in grain crops using a portable Raman spectrometer combined with colloidal Au nanoparticles. Molecules, 27(16). https://doi.org/10.3390/molecules27165280
Yi, K., Fan, Z., Ran, Q., Jia, K., Liu, X., & Wang, L. (2023). Scalable fabrication of silver-covered polyurethane nanofibers as flexible SERS nanosensors for aflatoxin detection. Talanta, 263, 124636. https://doi.org/10.1016/j.talanta.2023.124636
Zhao, W., Ma, X., Yan, H., Zhang, L., Shi, W., & Zhou, Y. (2024). Aspergillus flavus and aflatoxins control in long-term storage of food ingredients of Puerh tea, peanut and polished rice. Food Chemistry, Article 140805. https://doi.org/10.1016/j.foodchem.2024.140805
Cao, H., Liang, D., Tang, K., Sun, Y., Xu, Y., & Miao, M. (2024). SERS and MRS signals engineered dual-mode aptasensor for simultaneous distinguishment of aflatoxin subtypes. Journal of Hazardous Materials, 462, 132810. https://doi.org/10.1016/j.jhazmat.2023.132810
Chen, P., Jiang, C., Wang, Z., Lian, H.-Z., & Ma, X. (2024). 3D plasmonic SERS aptasensor for rapid detection of aflatoxin B1 combined with Au@Ag bimetallic nanostars and Fe₃O₄@MoS₂ magnetic nanoflowers. Microchemical Journal, 196. https://doi.org/10.21203/rs.3.rs-2437251/v2
Danesh, N. M., Bostan, H. B., Abnous, K., Ramezani, M., Youssefi, K., & Taghdisi, S. M. (2018). Ultrasensitive detection of aflatoxin B1 and its major metabolite aflatoxin M1 using aptasensors: A review. TrAC Trends in Analytical Chemistry, 99, 117–128. https://doi.org/10.1016/j.trac.2017.12.009
Du, X., & Jin, R. (2019). Atomically precise metal nanoclusters for catalysis. ACS Nano, 13(7), 7383–7387. https://doi.org/10.1021/acsnano.9b04533
Ebanks, F., Nasrallah, H., Garant, T. M., McConnell, E. M., & DeRosa, M. C. (2023). Colorimetric detection of aflatoxins B1 and M1 using aptamers and gold and silver nanoparticles. Advanced Agrochemistry, 2(3), 221–230. https://doi.org/10.1016/j.aac.2023.07.003
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., et al.. (2016). Gaussian 16, Revision B.01. Gaussian, Inc.
Gacem, M. A., & Ould El Hadj-Khelil, A. (2016). Toxicology, biosynthesis, bio-control of aflatoxin and new methods of detection. Asian Pacific Journal of Tropical Biomedicine, 6(9), 808–814. https://doi.org/10.1016/j.apjtb.2016.07.012
Gallo, M., Ferrara, L., Calogero, A., Montesano, D., & Naviglio, D. (2020). Relationships between food and diseases: What to know to ensure food safety. Food Research International, 137, 109414. https://doi.org/10.1016/j.foodres.2020.109414
Gonzàlez-Rosell, A., Cerretani, C., Mastracco, P., Vosch, T., & Copp, S. M. (2021). Structure and luminescence of DNA-templated silver clusters. Nanoscale Advances, 3(5), 1230–1260. https://doi.org/10.1039/d0na01005g
Goswami, N., Zheng, K., & Xie, J. (2014). Bio-NCs—The marriage of ultrasmall metal nanoclusters with biomolecules. Nanoscale, 6(22), 13328–13347. https://doi.org/10.1039/C4NR04561K
Hu, L.-L., Chen, S., Shen, M.-Y., Huang, Q.-Y., Li, H.-G., Sun, S.-C., et al. (2023). Aflatoxin B1 impairs porcine oocyte quality via disturbing intracellular membrane system and ATP production. Ecotoxicology and Environmental Safety, 263, 115213. https://doi.org/10.1016/j.ecoenv.2023.115213
Jalalian, S. H., Lavaee, P., Ramezani, M., Danesh, N. M., Alibolandi, M., & Abnous, K. (2021). An optical aptasensor for aflatoxin M1 detection based on target-induced protection of gold nanoparticles against salt-induced aggregation and silica nanoparticles. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 246, 119062. https://doi.org/10.1016/j.saa.2020.119062
Lian, S., Li, X., & Lv, X. (2024). Density functional theory study on the interaction between aflatoxin B1/M1 and gold substrate. Langmuir, 40(3), 1804–1816. https://doi.org/10.2139/ssrn.4560756
Liu, S., Deng, H., Deng, X., Sun, S., Xiong, Y., & Li, W. (2024). A label-free fluorescence sensing strategy based on gold nanoparticles assisted copper nanoclusters for the detection of aflatoxin B1 in cereals and peanuts. Journal of Food Composition and Analysis, 135, 106573. https://doi.org/10.1016/j.jfca.2024.106573
Lv, X., Liu, Y., Qin, Z., Jiang, Z., & Wen, G. (2024). A novel highly active AgMOF-based silver single-atom catalyst and its application to the aptamer SERS/RRS for the determination of aflatoxin B1. Talanta, 269, 125419. https://doi.org/10.1016/j.talanta.2023.125419
Monson, M., Coulombe, R., & Reed, K. (2015). Aflatoxicosis: Lessons from toxicity and responses to aflatoxin B1 in poultry. Agriculture, 5(3), 742–777. https://doi.org/10.3390/agriculture5030742
Piacenza, E., Presentato, A., & Turner, R. J. (2018). Stability of biogenic metal(loid) nanomaterials related to the colloidal stabilization theory of chemical nanostructures. Critical Reviews in Biotechnology, 38(8), 1137–1156. https://doi.org/10.1080/07388551.2018.1440525
Vijaya Kumar, V. (2018). Aflatoxins: Properties, toxicity and detoxification. Nutrition & Food Science International Journal, 6(5). https://doi.org/10.19080/NFSIJ.2018.06.555696
Wang, H.-S. (2017). Metal–organic frameworks for biosensing and bioimaging applications. Coordination Chemistry Reviews, 349, 139–155. https://doi.org/10.1016/j.ccr.2017.08.015
Wang, H., Liu, M., Zhang, Y., Zhao, H., Lu, W., & Lin, T. (2022). Rapid detection of Aspergillus flavus and quantitative determination of aflatoxin B₁ in grain crops using a portable Raman spectrometer combined with colloidal Au nanoparticles. Molecules, 27(16). https://doi.org/10.3390/molecules27165280
Yi, K., Fan, Z., Ran, Q., Jia, K., Liu, X., & Wang, L. (2023). Scalable fabrication of silver-covered polyurethane nanofibers as flexible SERS nanosensors for aflatoxin detection. Talanta, 263, 124636. https://doi.org/10.1016/j.talanta.2023.124636
Zhao, W., Ma, X., Yan, H., Zhang, L., Shi, W., & Zhou, Y. (2024). Aspergillus flavus and aflatoxins control in long-term storage of food ingredients of Puerh tea, peanut and polished rice. Food Chemistry, Article 140805. https://doi.org/10.1016/j.foodchem.2024.140805
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