Abstract:
(E)-l-[-2-(2-fluorophenyl)diazan-l-ylidene] naphthalen-2(1H)-one (FPDN) and (E)-l-[2-(3-chlorophenyl) diazen-l-ylidene] naphthalen-2(1H)-one (3-ClPDN) are organic molecules belonging to the azo dye family. This thesis aims to study these two compounds experimen tally and theoretically, as well as explore their ptential biological applications in drug design. In the experimental part, the structures of these compounds were determined using single crystal X-Ray Diffraction (XRD). Hirshfeld surface (HS) analysis was performed to better understand the intermolecular interactions. The compounds were also characterized using Fourier-transform infrared (FT-IR) spectroscopy,and their biological activities were evaluated through antioxidant assays (DPPH, ABTS, CUPRAC, and phenanthroline). The theoretical calculations were performed using Density Functional Theory (DFT). The results were compared with experimental data for bond lengths, bond angles and IR spectra. Additionally, theoretical analyses included Frontier Molecular Orbitals (FMOs), Molecular Electrostatic Potential (MEP), Noncovalent Interactions (NCI), Electron Localization Func tion (ELF), and Localized Orbital Locator (LOL). To evaluate the potential biological applications, molecular docking simulation were performed against l l-beta-hydroxysteroid dehydrogenase l (11β-HSD1) and Absorption, Distri bution, Metabolism, Excretion, and Toxicity (ADMET) properties were predicted.
