In silico bioprospecting of the Neotropical Plant Mandacaru (Cereus) for antimicrobial property

The mandacaru is a cactus species complex widely known in Brazil, with extensive applications in medicinal, food, and agricultural fields. Although it is used medicinally, by traditional populations, to treat several diseases, knowledge about its biomolecules of biotechnological potential is still limited, specifically regarding antimicrobial and healing properties. The bacterial resistance to conventional antibiotics presents a significant challenge in modern medicine. In light of this scenario, the bioprospecting of mandacaru for biotechnological applications as an antimicrobial begins as a new and imperative research area. In this study, transcriptomic data from three Cereus species ( C. fernambucensis , C. hildmannianus , and C. jamacaru ) were combined with bioinformatic approaches, including protein modeling, molecular docking, and molecular dynamics simulations, to identify proteins with therapeutic potential for treating wound infections. Our findings highlighted peptides with particularly promising antimicrobial agents, demonstrating efficacy against a range of pathogens, including Gram-positive and Gram-negative bacteria, as well as fungi. Those peptides showed strong interactions with the STD and Na ligands, though the STD ligand emerged as the most likely candidate for enhancing antimicrobial activity. Molecular dynamics revealed that while CF15 exhibited limited stability, CF267, CF48, CH167, and CH176 displayed superior stability, positioning it as the most promising candidate for further investigation. Future work will focus on synthesizing them and evaluating its antimicrobial properties through in vitro and in vivo analyses, with the goal of developing it into a potent therapeutic agent.