Thermodynamic studies of carbon nanotube interaction with Gemcitabine anticancer drug: DFT calculations
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ORIGINAL RESEARCH
Thermodynamic studies of carbon nanotube interaction with Gemcitabine anticancer drug: DFT calculations Fahimeh Najafi1 Received: 23 February 2020 / Accepted: 5 June 2020 © Islamic Azad University 2020
Abstract One of the main causes worldwide is cancer. One of the important approaches to cancer treatment is the use of chemotherapy drugs but nowadays, the use of smart drugs by researchers is being used to treat cancer. The most important carrier of drug delivery to cells is the use of carbon nanotubes. In this research, the possibility of formation of interactions between carbon nanotube and Gemcitabine anticancer drug is investigated with M06/6-311G level. The results obtained by M06/6-311G level indicate adsorption of the drug into nanotubes is physical. The obtained interaction energy and obtained bonding energy values with standard method were corrected by basis set superposition error (BSSE) on the same level of theory. The binding energy in the solvent phase is lower than the gas phase. Hence, the stability of the studied reaction increases in solvent phase with regard to the gas phase. The NBO analysis shows which the transfer electron can occur from the lone pair of Nitrogen (donor atom) in the Gemcitabine to the 𝜎 ∗ orbital of the carbon atoms (acceptor atoms) in single-walled carbon nanotube. As well as the data of the atoms in a molecule (AIM) theory showed which the N17–C61 bond is a partial covalent bond.
* Fahimeh Najafi [email protected] 1
Department of Chemistry, Roudehen Branch, Islamic Azad University, Roudehen, Iran
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Vol.:(0123456789)
Journal of Nanostructure in Chemistry
Graphic abstract
Keywords Dielectric Constant · Quantum mechanics · Gemcitabine · Carbon nanotube · Anticancer drug
Introduction Cancer treatment has been a target in medicine. Significant advances have been made in improving chemotherapy by employing various nanotubes for targeted and controlled delivery of anticancer agents [1–3]. So let’s give a brief explanation of the basic elements of drug delivery .First, we express the carbon nanotubes. Carbon nanotubes are one of the effective tools in the treatment of cancer [4]. In general, carbon nanotubes are classified into two categories: multiwalled carbon nanotubes in 1991 and single-walled carbon nanotubes discovered by Iijima et al. CNTs can be like a rolled graphite plate, thought to be composed of carbon atoms arranged in a hexagonal fashion [5–10]. Typically the diameters of these compounds are in nanometer range and can be metallic, or semiconductor, and have very interesting properties such as regular structure with high radius ratio, very low weight, high thermal conductivity and high surface area, thermal resistance [11–18]. Carbon nanotube and non carbon based nanotubes are used to study the adsorption.
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Carbon nanotube is used to study the adsorption of methane, krypton, xenon, hydrogen and metal cations from cadmium, copper, mercury, nickel, zinc, lead, trace elements and radioactive nucleic acids and volatile compounds
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