Prostate cancer is one of the most prevalent malignancies in men and a leading cause of cancer-related mortality. The prostate-specific membrane antigen (PSMA), which is highly overexpressed in prostate tumors and internalized upon ligand binding, represents a promising target for immunotoxin-based therapies. In this study, a novel chimeric immunotoxin, scFv-DSH2a, using bioinformatics tools, was designed to selectively target PSMA-expressing cells. The construct was generated by fusing the single-chain variable fragment (scFv) of the J591 antibody to the cytotoxic DELTA-stichotoxin-Hmg2a (DSH2a) via a flexible linker. Structural modeling and refinement were performed using GalaxyWEB and Galaxy Refine, and the model was validated through PROCHECK and ProSA-web. Physicochemical properties were assessed using ProtParam, solubility predicted via SOLpro, and allergenicity evaluated using AllerTOP v.2.0. Protein–protein docking with PSMA was conducted using ClusPro, and molecular dynamics simulations were performed with GROMACS to assess complex stability. The designed immunotoxin exhibited favorable stability (instability index: 32.72), solubility (probability: 0.624), and non-allergenic properties. Docking results revealed strong binding affinity to PSMA, and molecular dynamics simulations confirmed structural stability over 100 nanoseconds, with low root mean square deviation (RMSD) and root mean square fluctuation (RMSF) values and consistent radius of gyration. These findings suggest that scFv-DSH2a is a promising candidate for targeted immunotherapy in prostate cancer, offering specificity, stability, and potential safety for future therapeutic development.

HIGHLIGHTS

• A novel immunotoxin (scFv-DSH2a) was designed to target PSMA in prostate cancer.
• Bioinformatics tools confirmed its stability, solubility, and non-allergenicity.
• Molecular docking showed strong binding affinity to PSMA.
• Molecular dynamics simulations confirmed complex stability over 100 ns.
• scFv-DSH2a is a promising candidate for targeted prostate cancer immunotherapy.

Malaria remains a serious global health problem, causing high morbidity and mortality, especially in tropical and subtropical regions. The development of effective and scalable vaccines is crucial for the control of this disease. This study investigates the application of Lemna minor (duckweed) as a novel, cost-effective, and sustainable bioreactor for the production of a chimeric circumsporozoite protein (CSP), a key antigen for malaria vaccine development. The synthetic CSP (CS712) was designed using duckweed-specific codon tables and codon-optimized to increase expression efficiency. Comprehensive bioinformatic analyses were performed to evaluate its physicochemical properties, antigenicity, allergenicity, and immunogenic potential. The optimized CS712 protein exhibited favorable properties, including high structural stability validated by Ramachandran plot and ProSA-Web, a PI of 5.31, and strong antigenicity (78.67%) without any allergenicity. Epitope predictions showed robust B and T cell responses, while molecular docking studies confirmed effective interaction with Toll-like receptor 2 (TLR2), highlighting its ability to activate innate and adaptive immunity. The results underline the potential of duckweed as a versatile plant platform for the production of recombinant vaccines. The CS712 protein proves to be a promising candidate for the development of a malaria vaccine and offers an innovative approach combining bioinformatic-based design and plant biotechnology. This study not only advances malaria vaccination strategies but also highlights the broader applicability of plant-based systems to address global health challenges through sustainable and scalable solutions.

HIGHLIGHTS

• Duckweed was utilized as a platform for recombinant protein production.
• A new chimeric circumsporozoite protein (CS712) from Malaria was optimized for expression in Lemna minor.
• The designed CS712 showed strong antigenicity and no allergenicity in bioinformatic analyses.
• Predicted epitopes highlighted robust B- and T-cell immune response potential.
• CS712 effectively interacted with TLR2, and could activate innate and adaptive immunity.

You can listen to the audio abstract here.

Consumer demand for safe and effective cosmetics has prompted the exploration of peptides due to their biocompatibility. However, challenges such as low skin permeability, susceptibility to degradation, and chemical instability limit their use. Additionally, regulatory and manufacturing complexities pose further hurdles. Strategies like chemical modifications, formulation adjustments, and advanced synthesis methods can help to overcome these issues. Notably, computational methods show promise in enhancing the efficacy and stability of peptide-based cosmetics.

HIGHLIGHTS

• Peptides are eligible molecules to be applied in cosmetic products since they are biocompatible and effective.
• There are obstacles that limit the widespread use of peptides in the cosmetic industry.
• Conventional and in silico techniques can be employed to overcome challenges on the path to commercialization of peptides.

You can listen to the audio abstract here.

The Trends in Peptide and Protein Sciences is a peer-reviewed, online-only (previously print-online), scientific journal owned by Protein Technology Research Center, Shahid Beheshti University of Medical Sciences and documents in all important aspects of the research in peptides and proteins focusing on analytics and impurities, bioinformatics, biopharmaceuticals and vaccines, biotechnology, chemical synthesis, conformational analysis, design and  development of protein therapeutics, determination of structure, enzymology, folding and sequencing,  formulation and stability, function, genetics,  immunology, kinetics, modeling, molecular biology, pharmacokinetics and pharmacodynamics of therapeutic proteins and antibodies, pharmacology,  protein engineering and development, protein-protein interaction, proteomics, purification/expression/production, simulation, thermodynamics and  hydrodynamics and protein biomarkers. The aim of this Journal is to publish high quality original research articles, reviews, short communications and letters and to provide a medium for scientists and researchers to share their findings from the area of peptides and proteins. The Trends in Peptide and Protein Sciences is published in collaboration with Iranian Association of Pharmaceutical Scientists. From volume 3 (2018) of TPPS, articles are continuously published online only, as soon as the review process is completed.