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  3. Theoretical investigation of the structure, binding and spectral characteristics of antitumor drugs of ruthenium complexes with DNA bases

Theoretical investigation of the structure, binding and spectral characteristics of antitumor drugs of ruthenium complexes with DNA bases

Number of pages: 113 File Format: word File Code: 31849
Year: 2014 University Degree: Master's degree Category: Chemical - Petrochemical Engineering
Tags/Keywords: Absolute energy - Anticancer complexes - Antitumor drugs - Bipolar torque - Bonding orbitals - Natural connection - Ruthenium complexes - Spectral features
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  • Summary of Theoretical investigation of the structure, binding and spectral characteristics of antitumor drugs of ruthenium complexes with DNA bases

    Master's Thesis

    Department of Inorganic Chemistry

    Abstract

    In this thesis, we investigate the anticancer diamine ruthenium complexes by computational chemistry, which examines the following:

    Energetic analysis

    It examines the absolute energy value, dipole moment, isotropic and anisotropic polarizability of the complex.

    2- Analysis of frontal orbitals

    Energy of orbitals and gap of orbitals, hardness and softness, and chemical potential and electrophilicity of complexes are examined.

    3- Structural analysis

    The optimal structure of the complex and bond length are examined.

    4-Infrared spectrum investigation

    5- Electron spectral investigation

    It examines the first ten electron jumps and its position and intensity.

    Temperature dependence, heat characteristics Chemical, entropy, enthalpy, heat capacity and free energy of the complex have been investigated and collected. The ligand and the strongest donor and acceptor interactions in the complex have been investigated.

    Atomic charges have been calculated and shown by the natural bond orbital analysis method.

    Chapter 1:

    Foreword

    1-1 Introduction

    Quantitatively, molecular structure defines the position of all the atoms of the molecule relative to each other. These data include bond lengths and bond angles. There are several experimental tools for the precise determination of molecular structure, which are based on spectroscopy and light refraction methods in the first step.

    Structural data related to thousands of substances are available. Structural information and their interpretation can also be done through computational chemistry. In this thesis, we will describe how molecular orbital theory and density functional theory can be used to calculate molecular structure and properties. Electron distribution is another component of molecular structure that is very important for understanding chemical reactivity. Obtaining experimental data about electron density is far more difficult, but fortunately, during recent years, the rapid development of structural theory along with computational methods has made such calculations possible. We use the calculated electron density to describe the structure, properties and reactivity of molecules.

    The main goal of this thesis is to discuss the concepts that chemists use to establish the relationship between molecular structure and molecular reactivity. These relationships are rooted in the fundamental physical aspects of molecular structure, which are nothing more than the relative positions of nuclei and the distribution of electron density. These structural concepts help us to see, understand and apply these relationships.  But it was only from this time, especially with the advent of sulfonamides and antibiotics, that the use of substances as useful medical products became a reality. The only chemotherapeutic agents known before the time of Paul Ehrlich were no more than ghee for the treatment of malaria, epica for amoebic diarrhea, and mercury for the treatment of syphilis symptoms.

    Chemotherapy is one of the methods of cancer treatment or its temporary relief by using some special drugs, which are called chemotherapy in medical terms. The main task of these special drugs is to destroy the patient's organ without harming its adjacent tissues. This type of treatment also has effects on the cells and tissues of the body. One of the effects of this treatment is hair loss and dry skin.

    Chemotherapy is a common method of treating diseases that destroys cells, especially cells of microorganisms and cancer cells, using chemical drugs and chemicals. The meaning of chemotherapy is not limited to drugs used to treat cancerous glands, but also includes antibiotics.

    1-2 Background

    The use of chemical drugs dates back to ancient India. The Indians developed a system of chemical drugs called Ayurveda, in which some metals were combined with some herbs to treat a wide range of diseases. It was used for diseases. After them, and at a time closer to our time in the 10th century AD, we can mention the Iranian doctor Mohammad Bin Zakariai Razi, who popularized the use of chemicals such as copper, alum, mercury, arsenic salt, ammonium salt, gold, gypsum, clay, oysters, bitumen, and alcohol in order to treat diseases. The creation of the first chemotherapy drug for cancer dates back to the early 20th century, but originally this drug was not created for this purpose and was not intended to be used as a drug.

    This substance was mustard gas, which was used as a weapon of war in the First World War, and studies were conducted on it between the First and Second World Wars and in the Second World War. During the Second World War, it was observed that a number of people who accidentally inhaled this gas, the number of white blood cells in the blood of these people decreased drastically. And this hypothesis was established that if mustard gas can stop or reduce the rapid growth process in the production of white blood cells, then it can also have such an effect on cancer cells. Cancer may occur due to genetic or environmental reasons. In general, many chemical drugs that are used for cancer chemotherapy affect the cell division of cancer cells, especially in those cancers where the rate of cell division is very high.

    These drugs that cause damage to cells are called cytotoxic. Some of these drugs cause the cell to undergo fundamental changes and stop growing, which is also known as programmed cell death. Scientists are still investigating and studying the unique characteristics of dangerous and resistant cancer cells in order to specifically target them. This is because during the chemotherapy process, in addition to cancer cells, other cells, such as cells related to hair growth and internal cells of the intestine, which have a high growth rate, are attacked, and their growth flow is also stopped, which disrupts the patient's affairs. Although some more suitable drugs have been developed that enable doctors to treat cancer in a better way.                                             

    Chemotherapy affects cell division and especially high-growth tumors are more affected. Because in any case, a large number of cells that are dividing are attacked. And malignant tumors with low growth are more affected. The drug works much better on young tumors because it stops the regular mechanism of cell division and prevents successful reproduction and the growth becomes very irregular, which makes the tumor less affected by the chemical drug and is no longer sensitive to it. Another problem we have with solid tumors is that cancer cells show more resistance. Even recently, it was discovered that there is a pump on cancer cells that removes chemotherapy substances from inside the cell.

  • Contents & References of Theoretical investigation of the structure, binding and spectral characteristics of antitumor drugs of ruthenium complexes with DNA bases

    List:

    Abstract 1

    Chapter One - Preface

    1-1 Introduction. 2

    1-2 background. 3

    1-3 basis and basis of performance. 4

    1-4 The first anti-cancer compounds. 5

    1-5 ruthenium compounds with anti-cancer properties. 10

    1-6 arene ruthenium complexes with anti-tumor and anti-proliferative properties. 12

    1-7 Arene mononuclear ruthenium complexes containing -P or N-donor ligands 13

    1-8 Interaction with DNA: What is its role in reducing cytotoxicity? 16

    1-9 organometallic ruthenium complexes: breaking the law or a controversial report?. 18

    10-10 Biological activity of ruthenium ions: active parts or inactive parts?  20

    Chapter Two - Computational Chemistry

    2-1 Introduction. 23

    2-2 Schr?dinger equation. 26

    2-3 calculation methods from the basis. 27

    2-3-2 Correlation methods of change. 31

    2-3-3 configuration interaction method. 32

    2-3-4 Disturbance correlation methods. 32

    2-3-5 Muller-Plast (MP) disturbance theory 33

    2-3-6 open shell methods 35

    2-3-7 Rutan-Hall theory. 35

    2-4 Density functional theory (DFT) 36

    2-5 semi-empirical method. 39

    6-2 molecular mechanics method. 41

    2-7 Basic set. 42

    2-7-1 Minimum base set: STO-3G. 44

    2-7-2 basic set of capacity of horns. 45

     

    2-7-3 Basic sets with polarizing functions 27

    2-7-4 Basic sets with penetrating functions. 47

    3-6 software used 48

    Chapter three - discussion and conclusion

    3-1 Energetic analysis. 51

    3-2 Analysis of frontal orbitals. 51

    3-2-1 Shape of molecular orbitals. 52

    3-3 Analysis of the structure 53

    3-4 Examination of the infrared spectrum. 54

    3-5 Examining the electron spectrum. 56

    3-6 Temperature dependence of thermochemical properties. 57

    3-7 Analysis of natural bonding orbitals. 60

    3-8 atomic charges. 61

    3-9 Superpolarizability. 62

    Future works 65

    References 66

    Latin abstract. 71

     

     

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Theoretical investigation of the structure, binding and spectral characteristics of antitumor drugs of ruthenium complexes with DNA bases
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