Studying the absorption of the anticancer drug fluorouracil on silicon carbide nanoparticle with quantum calculations

Dissertation for receiving the master degree "M.Sc"

Abstract:

The nanostructures that were introduced with the pioneering of fullerene and carbon nanotubes opened new horizons in various fields of science and technology, among which the most important of them is the use of nanostructures in It is biological science. Silicon carbide nanostructures are considered as heteroatom nanostructures that have ionic properties to some extent. In this research, density functional theory calculations were used to investigate the effects of 5-fluorouracil anticancer drug absorption on silicon carbide nanoparticle using Gossin software. In order to achieve this goal, molecular models including both types of structure including six different structures of fluorouracil molecule and two types of single structure of silicon carbide nanoparticle were designed using GossinView and Hypercam software. Six different types of fluorouracil structure were studied both individually and in connection and interaction with silicon carbide nanoparticle. Then, by examining the values ??of the optimal properties, it was found that the binding combination shows different properties compared to the individual states of each of the molecules. Also, by examining the values ??of chemical coverage and Mulliken charge obtained, which shows the electronic properties of atoms, changes were observed in the connected state compared to the isolated state, which shows that fluorouracil atoms have been affected by nanoparticles. as well as other other parameters, including bond energy values ??and dipole moment. HOMO and LUMO, which is the algebraic difference of the two, which is called the gap energy, was calculated, the results of which can be discussed and interpreted, and finally, the most stable binding structure between the fluorouracil molecule and the silicon carbide nanoparticle was determined according to the highest binding energy. Density Functional Theory, 5-Fluorouracil, Silicon Carbide Nanoparticle Because new diseases have emerged, previous diseases also show more complex aspects. One of these fatal diseases that humanity has been dealing with since the distant past is cancer or cancer. Health experts have defined cancer as the abnormal division of body cells. One of the ways to treat this disease is the use of drugs or chemotherapy. 5-Fluorouracil is one of the drugs used in chemotherapy to treat all types of cancer. This drug is active against a wide range of solid tumors such as breast, stomach, pancreas, esophagus, liver, neck and anus cancers. This drug, like most of the drugs used in cancer treatment, has side effects, which include brain and bone suppression, mucositis toxicity, diarrhea, skin toxicity in the form of hand-foot syndrome, and neurotoxicity. Considering the mentioned side effects and also the medicinal importance of nanostructures in the storage and transportation of drugs, the present research aims to design and suggest a new design of the mentioned drug using nanostructures for targeted delivery and reduction of drug side effects. rtl;">1-1- Statement of the problem

Nanostructures that have been introduced with the pioneering of fullerene and carbon nanotubes have opened new horizons in various fields of science and technology, the most important of which is the use of nanostructures in biological sciences. Silicon carbide nanostructures are considered among heteroatom nanostructures, which also have ionic properties to some extent. The importance of nanostructures in preservation and medicine Their transport is considered that in the current research, a model of silicon carbide nanoparticle is studied in the storage of the anticancer drug fluorouracil. Despite the fact that this drug has good efficiency, it also has undesirable side effects that nanotechnology has created hopes to reduce them. In the current research, the study is based on quantum calculations at the atomic-molecular level.

1-2 - Nanotechnology

1-2-1-History of nanotechnology

The category of nanotechnology is a name that has been applied since the early 1980s to a project that twenty years before that date, that is, in 1959 by Stadtrichard Feyman [1], was raised in California, founded. Nanotechnology was predicted by physicist and Nobel laureate Richard Feynman in his semi-final speech in 1959: "There is a lot of space at the bottom." Nanotechnology, which was coined in 1974, refers to the management or nano-engineering of objects at the molecular scale. Heinrich Rohrer, a Swiss pioneer in the field of nanotechnology, was involved in the construction of the scanning tunneling microscope to observe and manipulate single atoms. Rohrer and his colleague Gerd Binnig designed an advanced version of the first electron microscope from the 1930s and called it the "scanning tunneling microscope". They were named. When he was working in the IBM laboratory[2], together with Binig, they received the Nobel Prize in Physics in 1986 and shared it with Ernst Ruska, the designer of the first electron microscope. Rohrer and Binig are known as the fathers of nanotechnology. The design of the mentioned microscope is considered a turning point in the history of science and information technology. ] 6 and 7 [

1-2-2-Introduction of nanotechnology

Nano is the Greek root "nance" which means dwarf. The nanotechnology of the fourth wave of the industrial revolution is a huge phenomenon that has entered all scientific trends to the extent that in the next decade the superiority of processes will depend on this evolution. A nanometer is equivalent to one billionth of a meter or approximately one eighty thousandth of the diameter of a hair or equivalent to the size of ten hydrogen atoms that are placed next to each other. The specialized area of ??nanotechnology is structures and devices that are located in spatial dimensions of 1 to 100 nanometers and the activities of these structures occur in the time intervals of femtoseconds (one millionth of a nanosecond). The emergence of nanotechnology was based on Fayman's project, which can be summarized in a few basic clauses: 1- The production of machines (robots) on a nano scale (one to one hundred nanometers), which are capable of producing other machines or new useful materials through the arrangement of atoms next to each other, from the bottom up. This type of activity was called assembler.

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Abstracat:

rtl;">Nano-structures first emerged as carbon nano-tubes by the works of Forlen and opened new horizons in different fields of technology and science. Among many. Utilization of nano-structures in biology is one of the main areas of interest. Carbide silicon nano-structures are considered as heteroatom nano-structures. with relative ionic properties. Medical importance of nano-structures lies with their capabilities to store and deliver the drugs. The present study focuses on a proposed model of silicon carbide nano-structures to store the anticancer medicine fluorouracil. The medicine. despite its notable efficiency. is featured with negative side-effects. However. nano-technology holds great promises to cut the extent of the side effects. The study was conducted based on quantum calculation at atomic-molecular level.

Using quantum calculations. the present study tries to answer the research question.

To this end. few silicon carbine nano-structure models and fluorouracil medicine were modeled by software. Afterwards. the models were optimized using quantum mechanical calculations. Moreover. Calculations of electron properties at atomic level were carried out using NMR parameters. Hyperc and Gaussian software. fundamental theories.