Abstract
BACKGROUND: Prostate cancer, is the second most prevalent malignant tumor and fifth leading cause of cancer-related death among men worldwide. Patients suffer from adverse side effects and low efficacy of traditional therapeutic approaches. At present, cancer-targeted therapy is a fascinating strategy of cancer therapy re-search via employing immunotoxins, which is a fusion of a targeting molecule and a killer toxin that can recognize a specific antigen on cancerous cells and trigger cell death. METHODS: This study used a prostate-specific scFv and a truncated version of Pseudomonas-exotoxin to design a novel immunotoxin. After the construct design, the construct's secondary structure, physicochemical features, and allergenicity were predicted by SOPMA, Protparam, and AllergenFP, respectively. Then, the 3D structure was built via ITASSER. ProSa-web and PROCHECK were used for structure validation. The 3D model was docked by Cluspro, and molecular dynamics was carried out by GROMACS. RESULTS: The results showed that the average RMSF value for the PSMA receptor was 0.478 Å, and for the designed toxin was 0.292 Å. The low range of changes indicates the stability of the complex during the simulation. CONCLUSION: The present results indicate that the designed immunotoxin is structurally stable, non-allergenic, and capable of binding PSMA, suggesting it as a potential candidate for further experimental evaluation.