| Title |
How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?
|
|---|---|
| Published in |
Journal of Molecular Modeling, March 2016
|
| DOI | 10.1007/s00894-016-2937-9 |
| Pubmed ID | |
| Authors |
Chompoonut Rungnim, Rungroj Chanajaree, Thanyada Rungrotmongkol, Supot Hannongbua, Nawee Kungwan, Peter Wolschann, Alfred Karpfen, Vudhichai Parasuk |
| 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. |
X Demographics
The data shown below were collected from the profile of 1 X user who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 1 | 100% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Members of the public | 1 | 100% |
Mendeley readers
The data shown below were compiled from readership statistics for 13 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 13 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Master | 2 | 15% |
| Student > Postgraduate | 2 | 15% |
| Researcher | 2 | 15% |
| Student > Ph. D. Student | 2 | 15% |
| Other | 1 | 8% |
| Other | 2 | 15% |
| Unknown | 2 | 15% |
| Readers by discipline | Count | As % |
|---|---|---|
| Medicine and Dentistry | 2 | 15% |
| Chemical Engineering | 1 | 8% |
| Pharmacology, Toxicology and Pharmaceutical Science | 1 | 8% |
| Physics and Astronomy | 1 | 8% |
| Biochemistry, Genetics and Molecular Biology | 1 | 8% |
| Other | 2 | 15% |
| Unknown | 5 | 38% |
Attention Score in Context
This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 20 March 2016.
All research outputs
#20,315,221
of 22,856,968 outputs
Outputs from Journal of Molecular Modeling
#629
of 815 outputs
Outputs of similar age
#254,557
of 300,781 outputs
Outputs of similar age from Journal of Molecular Modeling
#9
of 11 outputs
Altmetric has tracked 22,856,968 research outputs across all sources so far. This one is in the 1st percentile – i.e., 1% of other outputs scored the same or lower than it.
So far Altmetric has tracked 815 research outputs from this source. They receive a mean Attention Score of 2.7. This one is in the 1st percentile – i.e., 1% of its peers scored the same or lower than it.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 300,781 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 1st percentile – i.e., 1% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 11 others from the same source and published within six weeks on either side of this one. This one is in the 1st percentile – i.e., 1% of its contemporaries scored the same or lower than it.