In silico study of active anticancer peptides from soybean ( <i>Glycine max</i> (L.) Merr.) as therapeutic agents in hepatocellular carcinoma

Introduction: Soybean-derived peptides have emerged as promising therapeutic agents in oncology due to their bioactivity, low toxicity, and biocompatibility. This study aimed to conduct a comparative analysis to assess whether soybean-derived anticancer peptides could serve as therapeutic agents in hepatocellular carcinoma (HCC). Methods: The peptide structures were predicted using UCSF ChimeraX, while the preparation of target proteins and peptides was performed using BIOVIA Discovery Studio Visualizer. The interactions between the peptides and the SALL4-NuRD, VEGF, and GPC3 proteins were analyzed through molecular docking studies. Results: Docking results revealed that the peptide WMLPSYSPY exhibited superior binding affinity (-237.813) compared to other peptides. Alanine scanning assays demonstrated that residues Tyr6 and Tyr9 played crucial roles in peptide interactions with SALL4-NuRD and VEGF, while Trp1 and Tyr6 were crucial for peptide interaction with GPC3. Conclusion: Predictive characteristics of the WMLPSYSPY peptide suggest its potential as a therapeutic agent for HCC, albeit with low stability and uptake. Further in vitro and in vivo studies are warranted, alongside structural modifications to enhance its pharmacological properties.