Binding mechanism and SERS spectra of 5-fluorouracil on gold clusters
The adsorption behaviour of the 5-fluorouracil (5FU) on small gold clusters AuN with N = 6, 8, 20 was evaluated by means of density functional theory using the PBE-D3 functional in combination with a mixed basis set, i.e. cc-pVDZ-PP for gold atoms and cc-pVTZ for non-metal elements. The binding ener...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2022-12-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2022.1050423/full |
| _version_ | 1828095570092228608 |
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| author | Nguyen Thanh Si Pham Vu Nhat Minh Tho Nguyen Minh Tho Nguyen |
| author_facet | Nguyen Thanh Si Pham Vu Nhat Minh Tho Nguyen Minh Tho Nguyen |
| author_sort | Nguyen Thanh Si |
| collection | DOAJ |
| description | The adsorption behaviour of the 5-fluorouracil (5FU) on small gold clusters AuN with N = 6, 8, 20 was evaluated by means of density functional theory using the PBE-D3 functional in combination with a mixed basis set, i.e. cc-pVDZ-PP for gold atoms and cc-pVTZ for non-metal elements. The binding energies between 5FU and gold clusters were determined in the range of 16–24 and 11–19 kcal/mol in gas-phase and aqueous media, respectively. The corresponding Gibbs energies were found to be around -7 to -10 kcal/mol in vacum and sigificantly reduced to -1 to -6 kcal/mol in water solution, indicating that both the association and dissociation processes are likely spontaneous. An analysis on the charge density difference tends to confirm the existence of a charge transfer from the 5FU molecule to Au atoms. Analysis of the surface-enhanced Raman scattering (SERS) spectra of 5FU adsorbed on the Au surfaces shows that the stretching vibrations of N−H and C=O bonds play a major role in the SERS phenomenon. A mechanism for the drug releasing from the gold surfaces is also proposed. The process is triggered by either the low pH in cancerous tumors or the presence of cysteine residues in protein matrices. |
| first_indexed | 2024-04-11T07:15:50Z |
| format | Article |
| id | doaj.art-b162efae129747d8a9d1ace7a0b42a31 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-04-11T07:15:50Z |
| publishDate | 2022-12-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-b162efae129747d8a9d1ace7a0b42a312022-12-22T04:38:00ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462022-12-011010.3389/fchem.2022.10504231050423Binding mechanism and SERS spectra of 5-fluorouracil on gold clustersNguyen Thanh Si0Pham Vu Nhat1Minh Tho Nguyen2Minh Tho Nguyen3Department of Chemistry, Can Tho University, Can Tho City, VietnamDepartment of Chemistry, Can Tho University, Can Tho City, VietnamLaboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, VietnamFaculty of Applied Technology, Van Lang University, Ho Chi Minh City, VietnamThe adsorption behaviour of the 5-fluorouracil (5FU) on small gold clusters AuN with N = 6, 8, 20 was evaluated by means of density functional theory using the PBE-D3 functional in combination with a mixed basis set, i.e. cc-pVDZ-PP for gold atoms and cc-pVTZ for non-metal elements. The binding energies between 5FU and gold clusters were determined in the range of 16–24 and 11–19 kcal/mol in gas-phase and aqueous media, respectively. The corresponding Gibbs energies were found to be around -7 to -10 kcal/mol in vacum and sigificantly reduced to -1 to -6 kcal/mol in water solution, indicating that both the association and dissociation processes are likely spontaneous. An analysis on the charge density difference tends to confirm the existence of a charge transfer from the 5FU molecule to Au atoms. Analysis of the surface-enhanced Raman scattering (SERS) spectra of 5FU adsorbed on the Au surfaces shows that the stretching vibrations of N−H and C=O bonds play a major role in the SERS phenomenon. A mechanism for the drug releasing from the gold surfaces is also proposed. The process is triggered by either the low pH in cancerous tumors or the presence of cysteine residues in protein matrices.https://www.frontiersin.org/articles/10.3389/fchem.2022.1050423/full5-fluorouracil5FUSERS spectragold clustersbinding mechanismbinding energy |
| spellingShingle | Nguyen Thanh Si Pham Vu Nhat Minh Tho Nguyen Minh Tho Nguyen Binding mechanism and SERS spectra of 5-fluorouracil on gold clusters Frontiers in Chemistry 5-fluorouracil 5FU SERS spectra gold clusters binding mechanism binding energy |
| title | Binding mechanism and SERS spectra of 5-fluorouracil on gold clusters |
| title_full | Binding mechanism and SERS spectra of 5-fluorouracil on gold clusters |
| title_fullStr | Binding mechanism and SERS spectra of 5-fluorouracil on gold clusters |
| title_full_unstemmed | Binding mechanism and SERS spectra of 5-fluorouracil on gold clusters |
| title_short | Binding mechanism and SERS spectra of 5-fluorouracil on gold clusters |
| title_sort | binding mechanism and sers spectra of 5 fluorouracil on gold clusters |
| topic | 5-fluorouracil 5FU SERS spectra gold clusters binding mechanism binding energy |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2022.1050423/full |
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