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|a 10.1021/acs.langmuir.3c03241
|2 doi
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| 041 |
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|a eng
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| 100 |
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|a Guo, Chang
|e verfasserin
|4 aut
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|a Density Functional Theory and Raman Spectroscopy Studies of Adsorption Sites of Au Nanoparticles with Alectinib
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|c 2023
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|a Text
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|a ƒaComputermedien
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|a Date Revised 26.12.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Alectinib is an ALK tyrosine kinase inhibitor, which is mainly used in patients with crizotinib-resistant nonsmall cell lung cancer. Alectinib has attracted much clinical attention for its longest progression-free survival time and the best therapeutic effect. The chemical adsorption of Au nanoclusters (AuNPs) with alectinib molecules is studied by density functional theory (DFT) and surface-enhanced Raman scattering spectroscopy (SERS) experiments. DFT/B3LYP-D3/6-311G** was used for optimization and vibration analysis of alectinib-Au6 complexes, as well as molecular electrostatic potential, frontier molecular orbital, and electro-optic-based charge transfer descriptors. Comparing the results of the DFT theory and SERS experiment, alectinib and AuNPs can form Au-N6 bonds primarily through chemical adsorption of N6 atoms, and the experimental results showed that the enhancement factor (EFCHEM) could reach 4.27. The results provide a theoretical basis for exploring the mechanism of chemical enhancement between AuNPs and alectinib
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|a Journal Article
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|a Gao, Xun
|e verfasserin
|4 aut
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1 |
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|a Wang, Qi
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Song, Chao
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Yu, Hailong
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Wang, Qiuyun
|e verfasserin
|4 aut
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| 700 |
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|a Dou, Yinping
|e verfasserin
|4 aut
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| 700 |
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|a Lin, Jingquan
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 39(2023), 51 vom: 26. Dez., Seite 19048-19055
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|g volume:39
|g year:2023
|g number:51
|g day:26
|g month:12
|g pages:19048-19055
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|u http://dx.doi.org/10.1021/acs.langmuir.3c03241
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