Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1352, 2026 (SCI-Expanded, Scopus)
In this study, pharmacologically active hydralazine-hydrazone compounds, a new hydralazine-hydrazone compound (KMe) and its hydrochloride salt (KMeS) and cyclic analog triazopthalazine (KMeB) were prepared and their structures were characterized by spectral and analytical methods. Crystal structures of compounds KMeB and KMeS were determined by single crystal X-ray crystallography. DNA binding properties of the compounds were studied by UV–Vis absorption, photoluminescence and viscosity studies. Molecular dockings were performed in order to investigate the binding interactions of the compounds with DNA. Related molecules were optimized at B3LYP/6–311G(d) level in water. In this stage, the Polarizable Continuum Model (PCM) using the integral equation formalism variant (IEF-PCM) model is used solvation model. Electronic properties of these compounds are investigated by calculation of contour diagram of molecular orbitals (MOs), molecular electrostatic potential (MEP) maps, Hirshfeld surface analyses and determination of molecular electronic mobility. Additionally, molecular docking analyses of this compounds are done against DNA structure which PDB ID is 1BNA. Finally, molecular mechanics with generalised Born and surface area solvation (MM/GBSA) analyses of complex structure is done. The DNA-binding properties of the synthesized compounds (KMe, KMeB, and KMeS) were systematically investigated via UV–Vis spectroscopic titration experiments. Compared to ethidium bromide, a standard DNA intercalator with a Kb value of 1.23 ± 0.07 × 10⁵ M⁻¹, the compounds KMe, KMeB, and KMeS exhibit markedly higher binding constants.