L-sistein ve 2-merkaptopirimidin ile platin metali'nin biyolojik aktif komplekslerinin yoğunluk fonksiyonel teori ve topolojik analizi

Biological events are the most important states to be investigated. As the days pass, biological events which take part in different areas in our life with their different aspects are being subjects of many scientific researches. In todays world, many fatal diseases that lead to illnesses and in need of solutions are threatening the mankind. Especially, the deformations and defects in the structure of DNA may turn into diseases threatening the human life. The reason of this deformation is caused by formation of intermolecular interactions (hydrogen bonding, ionic interactions, etc.) by nucleic acid bases found in DNA which are Adenine, Cytosine, Thymine and Guanine between themselves, aminoacids or some organic molecules. This situation has become interesting and investigated widely by strong theoretical studies. In addition, the complexes of these bases, aminoacids and some biologically active organic molecules, with transition metals which are used in applications of medical treatments is interesting in the same aspect. So, the formation of potential application areas of usage in drugs is predicted and it has started to be a very important research and investigation subject. Firstly in this project, all complexes having intermolecular interactions (hydrogen bonding), possibly be formed between L-cysteine between 2-mercaptopyrimidine which is a biologically active virus preventive and bacteria inhibitor productive, will be subjected to detalied quantum analysis. By using DFT method, all structural parameters will be perfectly calculated. In addition, by doing the Quantum theory calculations (QTAIM) with Bond analysis (NBO) for all the atoms in the molecule, all energy-density relations will be revealed; and with structural parameters, the strength of hydrogen bonds and the deformations caused by those will be predicted. The structures will be tested with suitable correlation graphs and will be discussed complexes of most stable and highly deformations. In the second stage, the L-cysteine mentioned above will be exposed to proper metal bindings that may form a potential application because of their biological roles. For this bindings, Platinum metal will be used. Structures of L-cysteine and 2-mercaptopyrimidine and from different atom positions in their structures will be bound to metal from different points and all possible complexes formed will be analyzed structurally by six DFT (B3LYP, BHANDH, HCTH, MPW1PW91, PBEPBE, and TPSSKCIS) method. Center structures of cisplatin is used for metal bounds. Especially, Natural bond Orbital Analysis (NBO), HOMO-LUMO and Investigation of other molecular orbitals, the Energy Profiles, Harmonic Vibration Frequency and Detalied Orbital Analysis to achieve the best results for all these complexes will be examined in vacuum. As a result, it is predicted from these studies that the deformations caused by intermolecular interactions between L-cysteine and 2-mercaptopyrimidine happening in cell, and the complexes that may form between these structures and transition metals may find potential treatment application fields in medicine and these two studies will have an important place both in science and technology.