How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?
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- 作者：Chompoonut Rungnim ; Rungroj Chanajaree…
- 关键词：Nucleobase ; analog ; Graphene ; Density functional theory
- 刊名：Journal of Molecular Modeling
- 出版年：2016
- 出版时间：April 2016
- 年：2016
- 卷：22
- 期：4
- 全文大小：1,352 KB
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Rungroj Chanajaree (2)
Thanyada Rungrotmongkol (3) (4)
Supot Hannongbua (5)
Nawee Kungwan (6)
Peter Wolschann (5) (7) (8)
Alfred Karpfen (7)
Vudhichai Parasuk (5)
1. NANOTEC, National Science and Technology Development Agency (NSTDA), Pathum Thani, 12120, Thailand
2. Metallurgy and Materials Science Research Institute (MMRI), Chulalongkorn University, Bangkok, 10330, Thailand
3. Structural and Computational Biology Research Group, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand
4. Program in Bioinformatics and Computational Biology, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand
5. Computational Chemistry Unit Cell, Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand
6. Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai, 50200, Thailand
7. Institute for Theoretical Chemistry, University of Vienna, Vienna, 1090, Austria
8. Department of Pharmaceutical Technology and Biopharmaceutics, University of Vienna, Vienna, 1090, Austria - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Computer Applications in Chemistry
Biomedicine
Molecular Medicine
Health Informatics and Administration
Life Sciences
Computer Application in Life Sciences - 出版者：Springer Berlin / Heidelberg
- ISSN：0948-5023
文摘
The adsorption of nucleobase-analog anticancer drugs (fluorouracil, thioguanine, and mercaptopurine) on a graphene flake (C54H18) was investigated by shifting the site at which adsorption occurs from one end of the sheet to the other end. The counterpoise-corrected M06-2X/cc-pVDZ binding energies revealed that the binding stability decreases in the sequence thioguanine > mercaptopurine > fluorouracil. We found that adsorption near the middle of the sheet is more favorable than adsorption near the edge due to the edge effect. This edge effect is stronger for the adsorption of thioguanine or mercaptopurine than for fluorouracil adsorption. However, the edge effect reduces the binding energy of the drug to the flake by only a small amount, <5 kcal/mol, depending on the adsorption site and the alignment of the drug at this site.