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.

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Introduction: The Prostate Specific Membrane Antigen (PSMA) is a type II transmembrane glycoprotein known as Glutamate Carboxypeptidase II, overexpressed in prostate carcinoma. The Glu-Ureido moiety is a target-specific inhibitor for PSMA, and these widely used inhibitors show promising results in both non-invasive nuclear imaging and radionuclide-based therapeutic applications for prostate cancer. Materials and Methods In this study, 60 scaffolds based on Glu-Ureido-linked thiazolidinone-based ligands were designed and 10 ligands were virtually screened using various in-silico parameters. These designed scaffolds incorporated fluorine atoms to mimic radiolabelling approaches and evaluate their potential as imaging agents. The compounds were evaluated using DFT, ADMET profiling, toxicity analysis, molecular docking and dynamics. Results The selected molecules are screened based on target prediction, DFT, toxicity and other selected parameters. Among the screened compounds, PSMA-THL02, PSMA-THL04, PSMA-THL06, PSMA-THL07, PSMA-THL08 and PSMA-THL10 exhibited the lowest binding energy scores and passed other parameters, indicating them as potent scaffolds for the PSMA. Discussion The good docking score and other physicochemical properties suggest that Glu-Ureido-linked thiazolidinone scaffolds are promising candidates for PSMA-targeted imaging. Among the library, the PSMA-THL02, PSMA-THL06, PSMA-THL07, PSMA-THL08, and PSMA-THL10 are the promising scaffolds for prostate cancer imaging. The presence of fluorine atoms not only simulates potential radionuclide tagging but may also enhance receptor binding and molecular stability. These findings support the potent scaffolds for imaging and therapeutics from the selected candidates. Conclusion Among the selected library, the Glu-Ureido-based thiazolidinone ligands, particularly PSMA-THL02, THL04, THL06, THL07, THL08, and THL10, are potent scaffolds with specificity toward PSMA. These scaffolds represent promising candidates for future development as diagnostic and therapeutic radiotracers in the management of prostate cancer.