| A first principles study of the interaction of graphdiyne nanosheet with Hydroxyurea anticancer drug |
| Paper ID : 1625-ICNS |
| Authors: |
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zahra tabandeh tabandeh1, Adel Reisi-Vanani *2 1Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Iran 2Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran Institute of Nano Science and Nano Technology, University of Kashan, Kashan, Iran |
| Abstract: |
| In this study, we investigated the interaction of the anticancer drug Hydroxyurea (HU) with graphdiyne (GDY) nanosheet by using DFT-D3 calculations. Results show that this two-dimensional surface is a semiconductor with a direct band gap of 0.47 eV. The adsorption energy of the HU drug onto GDY for different positions, namely on 18-membered ring (H1), on hexagonal ring (H2) and on acetylenic linkage (B) was found to be −0.507, −0.326 and −0.150 eV, respectively. Values of the adsorption energies show that the drug adsorption on the H1-position is more favourable, energetically. This weak physical adsorption can deliver the drug to the target cells to treat head and neck cancer and chronic leukemia and releases it easily. |
| Keywords: |
| Graphdiyne; Hydroxyurea; DFT-D3; Adsorption; Anticancer |
| Status : Abstract Accepted (Poster Presentation) |