en Medical Biology Medical Biology مقاله پژوهشی Original Research Article <p dir="ltr" style="text-align:justify"><span style="line-height:2;"><span style="font-family:Times New Roman;"><span style="font-size:14px;"><b>Background and Objectives: </b>Among male malignancies, prostate cancer accounts for the second highest rate of cancer-associated deaths. Conventional primary treatment methods have proven inadequate for effectively addressing this cancer, prompting the adoption of &quot;targeted therapy&quot; strategies, including the use of immunotoxins. Immunotoxins are chimeric proteins composed of two components: a targeting receptor and a cytotoxic element. This research was conducted to construct a novel onconase-based immunotoxin conjugated to an scFv directed against PSMA, using an array of computational and bioinformatics techniques.<br> <b>Materials and Methods: </b>The sequence for the intended immunotoxin was generated and designed using the UniProt server. Antigenicity was assessed using AllergenFP, while the ProtParam tool was employed to predict physicochemical characteristics. Additionally, ITASSER was used for 3D structure prediction, GalaxyRefine for refining the 3D model, and PROCHECK for model validation. ClusPro was used for docking the immunotoxin to the receptor.<br> <b>Results: </b>Results confirmed that the constructed immunotoxin forms a stable and well-folded chimeric protein (instability index: 34.89) with a well-defined 3D structure (79.1% of residues in the favored region of the Ramachandran plot). It is capable of recognizing prostate cancer-specific antigens, as demonstrated by a docking energy score of -731.3 kcal/mol.<br> <b>Conclusion: </b>Additional experimental investigations, including in vitro and in vivo studies, are needed to further explore the potential clinical applicability of this immunotoxin.</span></span></span><br> &nbsp;</p> Bioinformatics, Prostate Cancer, scFv, Immunotoxin, PSMA 61 61 http://journal.zums.ac.ir/browse.php?a_code=A-10-7264-1&slc_lang=en&sid=1 Arezoo Mesri arezooo.mesri@gmail.com 5200319475328460092315 5200319475328460092315 No Department of Biology, Faculty of Sciences, University of Mohaghegh Ardabili, Ardabil, Iran Hadi Maleki-Kakelar hadi.maleki1@gmail.com 5200319475328460092316 5200319475328460092316 No Solid Tumor Research Center, Cellular and Molecular Medicine Research Institute, Urmia University of Medical Sciences, Urmia, Iran Negar Asadi negar.asadi64@yahoo.com 5200319475328460092317 5200319475328460092317 No Student Research Committee, Urmia University of Medical Sciences, Urmia, Iran Ahmad Movahedpour ahmad.movahed14@gmail.com 5200319475328460092318 5200319475328460092318 No Cellular and Molecular Research Center, Yasuj University of Medical Sciences, Yasuj, Iran Mortaza Taheri-Anganeh mortazataheri@yahoo.com 5200319475328460092319 5200319475328460092319 Yes Cellular and Molecular Research Center, Cellular and Molecular Medicine Research Institute, Urmia University of Medical Sciences, Urmia, Iran