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Designing a Novel Immunotoxin against Prostate Cancer based on PE40 Toxin: An In silico Approach
Sadaf Azdoo1, Mortaza Taheri-Anganeh2, Khadijeh Ahmadi3
1Cellular and Molecular Research Center, Yasuj University of Medical Sciences, Yasuj, Iran.
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.
Insights
A novel immunotoxin targeting prostate cancer was designed and computationally evaluated. The study confirmed its structural stability, non-allergenic properties, and binding capability, indicating potential for further research.
Area of Science:
- Oncology
- Biotechnology
- Computational Biology
Background:
- Prostate cancer is a leading cause of cancer death globally.
- Traditional treatments have limitations in efficacy and side effects.
- Targeted cancer therapies, like immunotoxins, offer a promising alternative.
Purpose of the Study:
- To design and computationally assess a novel immunotoxin for prostate cancer therapy.
- To evaluate the structural integrity, physicochemical properties, and allergenicity of the designed immunotoxin.
- To predict the binding affinity and stability of the immunotoxin with its target.
Main Methods:
- A prostate-specific single-chain variable fragment (scFv) was fused with a truncated Pseudomonas exotoxin.
- In silico tools (SOPMA, Protparam, AllergenFP, ITASSER, ProSa-web, PROCHECK, Cluspro, GROMACS) were used for structure prediction, validation, docking, and molecular dynamics simulation.
- Analysis of Root Mean Square Fluctuation (RMSF) was performed to assess complex stability.
Main Results:
- The designed immunotoxin exhibited structural stability with low RMSF values (0.292 Å) compared to the PSMA receptor (0.478 Å).
- Computational predictions indicated the immunotoxin is non-allergenic.
- The model suggests effective binding of the immunotoxin to PSMA.
Conclusions:
- The designed immunotoxin demonstrates favorable structural stability and non-allergenic characteristics.
- The immunotoxin shows potential for binding to Prostate-Specific Membrane Antigen (PSMA).
- This computationally validated immunotoxin warrants further experimental investigation for prostate cancer treatment.
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