| Literature DB >> 26994019 |
Chompoonut Rungnim1, Rungroj Chanajaree2, Thanyada Rungrotmongkol3,4, Supot Hannongbua5, Nawee Kungwan6, Peter Wolschann5,7,8, Alfred Karpfen9, Vudhichai Parasuk10.
Abstract
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.Entities:
Keywords: Density functional theory; Graphene; Nucleobase-analog
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Year: 2016 PMID： 26994019 DOI： 10.1007/s00894-016-2937-9
Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810