Interaction between doped C60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation
1
Department of Physics, Science Faculty, Anadolu University, Eskisehir 26470, Turkey
2
Department of Physics, Science Faculty, Ege University, Izmir 35100, Turkey
3
Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius
4
Department of Applied Chemistry, University of Johannesburg, Doornfontein Campus, Johannesburg 2028, South Africa, e-mail: ramchemi@intnet.mu
Cite as: Özgür Alver, Cemal Parlak, Ponnadurai Ramasami, Mustafa Şenyel. Interaction between doped C60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation, nano Online. (2019). DOI: https://doi.org/10.1515/nano.0033.00009
Cite as: Özgür Alver, Cemal Parlak, Ponnadurai Ramasami, Mustafa Şenyel. Interaction between doped C60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation, Main Group Metal Chemistry. 41, 63 (2018). DOI: https://doi.org/10.1515/mgmc-2017-0054
Abstract
Piperazine and tetraone-related compounds are widely used in the drug industry. Heteroatom-doped fullerenes are studied as new types of sensor devices, and medical applications are studied as drug delivery vehicles. In this work, Si- or Al-doped C60 fullerenes and their interactions with piperazine-2,3,5,6-tetraone (ppto) molecule and some important structural or electronic properties were examined using the density functional theory (DFT). Results indicate that doped C60 fullerenes might be used to diagnose the presence of ppto as delivery vehicle and sensor because of their high adsorption energies and change of band gap energies.
Keywords: Carbon; Medical Diagnosis; Pharma and Medicine; Simulation and Computation; DFT; drug delivery; fullerene; sensor; surface interaction
