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In Silico Analysis of Lentil Concanavalin A Interaction with Human ALDH18A1: Implications for Pediatric Gastrointestinal Cancers and Encephalopathy | ||
| Journal of Medicinal plants and By-products | ||
| مقالات آماده انتشار، پذیرفته شده، انتشار آنلاین از تاریخ 19 مرداد 1404 اصل مقاله (1.2 M) | ||
| نوع مقاله: Research Paper | ||
| شناسه دیجیتال (DOI): 10.22034/jmpb.2025.369708.1987 | ||
| نویسندگان | ||
| Mohammad Hassan Mohammadi1؛ Mehrangiz Ghafari2؛ Afsaneh Mirshekari* 1؛ Yeganeh Shafiei3؛ Bahman Fazeli-Nasab* 4 | ||
| 1Department of Pediatrics, School of Medicine, Amir al momenin Hospital, Zabol University of Medical Sciences, Zabol, Iran | ||
| 2Department of Pathology, School of Medicine, Zabol University of Medical Sciences, Zabol, Iran | ||
| 3Pharmaceutical Sciences Research Center, Health Institute, Kermanshah University of Medical Sciences, Kermanshah, Iran | ||
| 4Department of Agronomy and Plant Breeding, Agriculture Institute, Research Institute of Zabol, Zabol, Iran | ||
| چکیده | ||
| Pediatric gastrointestinal cancers, although rare, can be accompanied by neurological manifestations such as encephalopathy. The human ALDH18A1 gene, which plays a pivotal role in proline biosynthesis and mitochondrial function, is considered a key contributor to these complications. On the other hand, Concanavalin A (ConA), a plant-derived lectin capable of binding to cell-surface carbohydrates, is known for its anti-tumor and regulatory properties. This study aimed to investigate the potential structural and functional interaction between ConA and ALDH18A1 using bioinformatics tools including BLASTp, ClusPro, PyMOL, and QMEAN. Protein sequences were retrieved from the UniProt database. Sequence homology was analyzed via BLASTp, and three-dimensional structures were obtained from the Protein Data Bank (PDB). Protein–protein docking simulations were performed using the ClusPro server, and the results were analyzed with PyMOL. Despite low sequence similarity (<25% identity, E-value > 0.01 based on BLASTp results) between the two proteins (Zero), docking analysis revealed that Cluster 9, with a binding energy of −1023.5 (arbitrary units as defined by ClusPro), represented the most stable interaction model between ConA and ALDH18A1. Structural analysis Confirmed stable spatial contacts, including hydrogen bonds and electrostatic attractions, particularly between charged/polar residues such as between the functional domains of the two proteins. This study suggests that the molecular interaction between ConA and ALDH18A1 may influence cancer-related and neurological pathways through structure-based mechanisms involving domain–domain interaction and electrostatic complementarity, rather than sequence-based homology. These findings suggest specific avenues for future research, including SPR binding assays and mutagenesis, to validate the predicted interaction experimentally. Understanding this interaction could inform therapeutic strategies targeting metabolic dysfunction in pediatric cancer patients with neurological symptoms. This interaction may disrupt ALDH18A1-associated amino acid metabolism, which plays a role in neuronal homeostasis and could contribute to the development of encephalopathy. This study is computational in nature and lacks experimental validation, which is a key limitation to be addressed in future research | ||
| کلیدواژه‌ها | ||
| Concanavalin A؛ Protein–protein docking؛ Metabolic dysfunction؛ Encephalopathy؛ Pediatric cancer | ||
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