The Prostate cancer (PC) is a major problem all over worldwide and this is the second highest cancer-related mortality rate after lung cancer all over worldwide. At least 299,010 likely cases in men were reported in the US in 2024 and about 35,250 deaths are reported. The overexpression of prostate-specific membrane antigen (PSMA) is a key factor in the progression of prostate cancer and contributes to metastasis in lymph nodes, soft tissues and bones metastasis. The numerous studies have reported that, Glu-ureido-based molecules exhibit high binding affinity for PSMA. The earliest imaging agents developed from this structure were labeled with radioactive halogen isotopes and demonstrated nanomolar binding affinity, leading to exceptional imaging properties. Hence the Glu-ureido chemical moiety is a very important template as inhibitor of PSMA. In this study to explore the chemical structural and electronic features of Glu-Ureido structure with the aid of quantum chemistry computer simulations. In this study, first optimized the structure of this chemical structure using the B3LYP 6311-G (++, d, p) basis set. In this study investigated the maximal quantity of electronic charge transfer (N_max), chemical hardness (η), electrostatic potential, chemical potential (µ) and electrophilicity (ω). By the using Natural Bond Orbital (NBO) analysis, the examination shows that the molecule’s chemically active regions π-electron-electron delocalization within the molecule that contribute to its stability.

The FDA approved rufinamide, chemically 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide, a triazole-based scaffold, as an anticonvulsant drug in 2008. It is mainly used to treat seizures associated with Lennox–Gastaut Syndrome (LGS). The exact mechanism of rufinamide is unknown, but some literature reported that rufinamide works by regulating the brain’s sodium channel activity, which aids in maintaining the stability of neuronal membranes and averting the overabundance of electrical activity. In the view of computational chemistry, the amide group, fluorine atom, and triazole ring are the specific parts of this skeleton and play an important role in action with the receptor. This study explored computerized simulations of quantum chemistry techniques to investigate the chemical structure and electrical properties of rufinamide. An optimizing structure started the quantum calculation through the B3LYP 6311-G (++, d, p) basis set, explored along with investigating the maximal quantity of electronic charge transfer (N_max), chemical hardness (η), electrostatic potential, chemical potential (µ), and electrophilicity (ω). The Natural Bond Orbital (NBO) analysis-based observation reveals that the molecule’s chemically active regions have hyperconjugated electron interactions within the molecule, which contributes to the molecule’s stability. This study explores the role of the amide group and difluoro-substituted phenyl group in chemical structure and in binding property with the receptor of the Ca²⁺–and voltage-activated K⁺ channel.

Epilepsy is a multifactorial neurological disorder characterized by recurrent, unprovoked seizures. Although various diagnostic approaches are available, no single technique serves as a gold standard. Radiotracer-based positron emission tomography (PET) offers a non-invasive strategy for localizing epileptic foci. However, the currently available tracers have limited specificity and pharmacokinetic performance. In this work, report the radiosynthesis and preliminary evaluation of [¹⁸F]rufinamide as a potential PET tracer for epilepsy imaging. Microwave-assisted (µE) radiosynthesis (120 °C, 20 min) afforded quantitative conversion with a total synthesis time of 40 min from the end of bombardment (EOB), and a two-step procedure completed with 20 ± 5%, radiochemical yield and >95% radiochemical purity. The physicochemical profiling revealed a lipophilic nature (log D_7.4) and high plasma protein binding (82.5 ± 2.1%). PET imaging and biodistribution studies in normal Wistar rats confirmed brain uptake and renal clearance. These findings demonstrate that [¹⁸F]rufinamide possesses favorable radiochemical and pharmacological characteristics, supporting its potential as a novel PET probe for non-invasive imaging of epileptic brain regions.