In silico approach for the prospecting of molecules from Cereus jamacaru (Cereeae) in the treatment of obesity and cardiovascular diseases

The Caatinga biome in Brazil is home to unique plant species with significant bioactive potential, such as Cereus jamacaru (Mandacaru). Historically used in traditional medicine for treating kidney issues, diabetes, and cardiovascular conditions, this plant contains macromolecules, which may play a role in therapeutic applications. Here, we integrate transcriptomics, molecular docking, and molecular dynamics approaches to explore the potential of C. jamacaru proteomics to binding 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 (-7.632 kcal/mol). Xyloglucan Endotransglycosylase demonstrated specificity for myristic acid (-7.752 kcal/mol), while Non-specific Lipid-Transfer Protein showed exceptional structural stability in dynamic simulations. The molecular dynamics simulations, performed over 100 ns, 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 targeted new applications. These findings highlight the untapped potential of C. jamacaru as a source of bioactive proteins, bridging traditional knowledge with advanced computational methodologies.