bioinformatics analysis of wheat germ agglutinin (wga) interaction with aldh18a1 in pediatric gastrointestinal cancer associated with encephalopathy symptoms

Background: pediatric gastrointestinal cancers, though rare, are aggressive and may cause neurological symptoms. aldehyde dehydrogenase 18 family member a1 (aldh18a1), a key metabolic enzyme, and plant-derived wheat germ agglutinin (wga), which inhibits cancer growth, were studied. objectives: the present study aimed to analyze their potential interaction using bioinformatics, exploring structural and biological impacts in pediatric gastrointestinal cancers with neurological involvement. methods: the amino acid sequences of wga (triticum aestivum) and human aldh18a1 were retrieved from the uniprot database. the three-dimensional structural models were generated using swiss-model, and model quality was evaluated using tools such as the ramachandran plot and qmean scoring system. subsequently, cluspro was employed for protein-protein docking simulations to assess binding energy, hydrogen bonding, and the structural stability of the resulting complexes. results: basic local alignment search tool for proteins (blastp) analysis showed no significant sequence similarity between wga and aldh18a1. nevertheless, structural modeling confirmed a high-quality model for wga (qmean: +3.54; qmeandisco: 0.93) and an acceptable model for aldh18a1. molecular docking simulations yielded 28 interaction models, among which cluster 21 exhibited the lowest binding energy (-1162.7 kcal/mol), indicating the most stable complex. the consistently low binding energies across multiple clusters strongly suggest a significant spatial interaction potential between the two proteins. conclusions: although no meaningful sequence homology exists between wga and aldh18a1, docking simulations revealed the possibility of a stable structural interaction. this interaction may have a regulatory effect on oxidative stress pathways, cellular survival, and neurological symptoms related to gastrointestinal cancers. the findings provide a foundational framework for future experimental studies aimed at developing plant lectin-based targeted therapies.