Discovery of Triacylglycerol‐Binding Proteins in Cereus jamacaru DC. Through Integrative In Silico Methods

The Caatinga biome in Brazil harbors unique bioactive plants, such as Cereus jamacaru DC. Historically, it has been used in traditional medicine for treating kidney issues, diabetes, and cardiovascular conditions; however, these ethnobotanical reports do not constitute evidence of clinical efficacy. Here, we integrate transcriptomics, molecular docking, and molecular dynamics approaches to explore the potential of the predicted proteome of C. jamacaru to bind to triacylglycerol molecules, particularly targeting triacylglycerol formed by lauric, myristic, and palmitic acids. Transcriptome analysis identified 128,942 transcripts, with 14,739 homologous proteins screened for binding affinities. Molecular docking highlighted an isoform of Banyan Peroxidase as a versatile candidate, exhibiting strong binding energies across all triacylglycerols, particularly palmitic acid (−7.63 kcal/mol). Xyloglucan Endotransglycosylase demonstrated specificity for myristic acid (−7.75 kcal/mol), while Nonspecific Lipid Transfer Protein showed exceptional structural stability in dynamic simulations. The molecular dynamics simulations revealed key insights into protein stability and ligand interactions. Banyan Peroxidase displayed moderate flexibility, enhancing its adaptability to diverse triacylglycerol substrates. Conversely, Xyloglucan Endotransglycosylase exhibited compact stability, making it a strong candidate for future bioengineering efforts. These findings provide a computational starting point for future experimental validation of lipid‐binding plant proteins as candidates for biotechnological applications. While promising, these results are preliminary and do not imply direct therapeutic relevance.