The Prostate cancer is the second leading cancer-related mortality rate after lung cancer all over worldwide. At least 299,010 expected cases in men and mortality near about 35,250 were reported in USA, 2024. In India, there is also a major problem at this time. The prostate cancer is overexpression of the Prostate Specific Membrane Antigen (PSMA) is the primary reason for developing prostate cancer progression. This is also responsible for developing lymph node metastasis, soft-tissue metastasis and bone metastasis. The Glu-Ureido is the main base template for developing several radionuclide-based theranostics agents. These scaffolds show excellent binding affinity with the PSMA receptor, resulting in the most explored as theranostics. The computer-based simulation via quantum chemistry calculation to study their chemical and electronic properties was the aim of this study. The optimization of the structure of this chemical scaffold using the B3LYP 6311-G (++, d, p) basis set was performed to investigate 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, showed that the molecule's chemically active regions having p-electron-electron delocalisation contribute to its stability. This study shows that the role of carboxylic group and the urea linker of Glu-Ureido in their binding property with the receptor of PSMA.