The interaction of 5-fluorouracil with graphene in presence of external electric field: a theoretical investigation
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The interaction of 5‑fluorouracil with graphene in presence of external electric field: a theoretical investigation Zahra Kazemi1 · Reza Ghiasi2 · Saeid Jamehbozorgi3 Received: 15 April 2019 / Revised: 24 June 2019 / Accepted: 27 June 2019 © Springer Science+Business Media, LLC, part of Springer Nature 2019
Abstract In current research, the interaction between 5-fluorouracil (FU), as an anticancer drug, and graphene was studied in the M062X/6-311G(d,p) level of theory. The external electric field effects on the total energy, dipole moment, the energies corresponding to frontier orbitals and HOMO–LUMO gap of the fluorouracil···graphene molecule. Furthermore, the analysis of interaction of the 5-FU with graphene was carried out through the energy decomposition analysis (EDA). There were excellent linear relationships between electronic spatial extent (ESE), frontier orbital energies and energy of interaction with external electric field strength. Keywords 5-Fluorouracil (FU) · Graphene · External electric field effect · Energy decomposition analysis (EDA)
1 Introduction 5-Fluorouracil molecule (5-FU) is a fluorinated pyrimidine analogue chemotherapeutic agent. It is suitable as solid cancer cure for example: intestines, stomach, carcinoma, and esophagus (Eliason and Megyeri 2004). This medicine is applied in local drug delivery via analytical approaches. 5-FU has showed outstanding anticancer behavior in human breast cancer cells (MCF-7) with multi-walled carbon nanotube adapted graphite electrode that applies cyclic voltammetry (CV) and potentiometric stripping analysis (Nishida et al. 2005; Chen et al. 2006; Shah et al. 2012). Binding behavior between medicine molecule 5-Fluoracil and M4L4 type tetrahedral cages showed good behaviors for controlling release of 5-FU in simulated human body liquid phosphate buffer (Xu et al. 2017). Adsorption of 5-FU on the pure and doped BN nanotubes has been investigated theoretically (Soltani et al. 2015).
* Reza Ghiasi [email protected] 1
Department of Chemistry, Faculty of Basic Science, Islamic Azad University, Arak Branch, Arāk, Iran
2
Department of Chemistry, Faculty of Basic Science, Islamic Azad University, East Tehran Branch, Tehran, Iran
3
Department of Chemistry, Faculty of Basic Science, Islamic Azad University, Hamedan Branch, Hamedan, Iran
Graphene is a two dimensional crystal lacking volume and with one surface, that increase the effect of surface dopants and hold novel magnetic and electronic features. In fact, graphene is single atomic plane of graphite. A new revolution in nanotechnology began by synthesizing garaphene (Novoselov et al. 2004). The abnormal two-dimensional structure, noticeable mechanical, electrical and thermal features corresponding to graphene stimulated several studies (Majidi and Karami 2014; Novoselov et al. 2005; Geim 2009; Jalili and Majidi 2006). Also, many theoretical studies have been reported on the structure and properties of the graphene and its interaction with various systems (Armaković et al. 2018; Quij
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