Affiliations: [a] Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran
| [b] Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
Correspondence:
[*]
Corresponding author: Mohammad Yousefi, Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran. E-mail: [email protected].
Abstract: A representative FeN4-doped conical carbon (C) scaffold was investigated for participating in interactions with the thio-substituted fluorouracil (SFU) anticancer drug by performing density functional theory (DFT) calculations. In this regard, all possible relaxation configurations of SFU at the doped tip of C scaffold were examined, in which three models were obtained including one horizontal relaxation configuration (FC1) and two vertical relaxation configurations (FC2 and FC3). The results indicate the highest stability and strength for FC1 model. Examining formations and strengths of interactions showed two medium strength interactions in each of FC1, FC2, and FC3 models. Moreover, the evaluated electronic molecular orbitals features indicated availability of sensor function for the proposed C scaffold towards the interacting SFU substance. As a consequence, the models were determined to work in dual functions of sensor and carrier towards drug delivery purpose of SFU anticancer drug.
Keywords: Fluorouracil, carbon scaffold, adsorption, drug delivery, DFT
