Yeni Tasarlanan Benzimidazol Temelli Metal- Aracılı Dna- Baz Çiftlerinin Floresans Özelliklerinden Yararlanarak Mantık Kapılarının Dft Yöntemi İle Teorik İncelenmesi

Abstract

According to the monomer sequence, DNA which is capable of storing and transferring of genetic information, with their copying and replication feature creates a central role in chemical evolution. Watson-Crick base pairs, define two base pair with hydrogen bonds. Metal coordination bonds rather than hydrogen bonds passes, more stable metallo-DNA sequence may be formed alternatively. If copying and replication property of the metallo-DNA may be formed, it will provide an important contribution to the creation of a DNA computer key. In this thesis, metal-free and Ni2+, Hg2+, Zn2+, Ag+ , Pt2+, Pd2+ metal cations with Watson-Crick base pair (T = thymine, A = adenine, C = cytosine and G = Guanine) connected unsaturated azine linker and attached to it that the fluorescent signal from the fluorophore (benzimidazole) consisting new benzimidazole-based metallo-DNA base pair sensors have been designed. As a result of individual complexation with cations, this newly designed metallo-DNA sensors of with and without fluorophores in aqueous medium are performed, as theoretically, their stabilities, detecting of visible color changes (colorimetry) and via an increase or a decrease in the emission wavelength (fluorescence). Also, molecular logic gates for sensors that could color in the visible region have been found with protonated of benzimidazole, in other words in acidic medium and aqueous phase, by doing same calculations. Ni2+ cation has been primarily prefered, when the stabilities of DNA base pairs of designed with and without fluorophores examined. Only A-T-benzimidazole base pairs has chosen Hg2+ cation. As a result of the computed emission-absorption and color changes, T-Zn-T, T-Hg-A, A-Ni-T, C-Pt-G, G-Pt-C and C-Ni-C base pairs give strong color and emissions in the visible region. Logic gates of this base pairs are AND, OR, OR ,OR,XOR and OR respectively.