Akademik Veri Yönetim Sistemi
Journal of Molecular Liquids, cilt.421, 2025 (SCI-Expanded)
An theoretical investigation of 4-(4-ethyl-phenyl)-3-phenyl-1,2,4-oxadiazol-5(4H)-one (EPPO) has been scrutinized utilizing the DFT/B3LYP/6-311++G(d,p) approach. Various analytical techniques, including X-ray, UV–visible, NMR and FT/IR, are elucidated by the synthesis and characterization of EPPO compound. The effect of solvents −chloroform, methanol, and water- on the structural parameters, spectroscopic properties (IR and UV–Vis), frontier molecular orbital (FMO), molecular electrostatic potential (MEP) surface, and topological properties of EPPO was investigated through theoretical calculations. The single crystal analysis indicates that the molecule is part of a monoclinic system with the spacegroup P21/c. Leveraging topological analyses like ELF, LOL, and RDG using gas and solvents chloroform, methanol and water have enabled the pinpointing of electrophilic and nucleophilic sites, offering a thorough comprehension of the distribution of charged particles across each element within the molecule. The impact of solvent on the UV–vis spectra of EPPO unveiled electronic transitions from π to π* and n to π* orbitals, accompanied by indications of intermolecular charge transfer (ICT) substantiated by analyses of FMO. A color-coded graphic representation of the MEP map for different solvent aspects was utilized to analyze the charge distribution within the molecule. The ADME properties of the newly synthesized molecule were investigated in detail, utilizing the smile code. The desired compound exhibited significant binding energies (−7.31 kcal/mol, −7.88 kcal/mol, −8.97 kcal/mol) against hGluA2, AChE, GABA-AT (PDB code: 3R7X, 4EY6, 1OHW) receptor proteins, suggesting potential candidate for further investigation in epilepsy.