Dados do Trabalho

Título

Molecular screening of peptides derived from β-vignin with antitumor potential and predicted interaction with Bcl-2 and CDK-6

Introdução

Cancer is a disease characterized by the abnormal growth of cells, in which the processes of apoptosis and cell cycle are deregulated. Food-derived peptides have emerged as promising therapeutic agents, including anticancer activity. Thus, in this study we evaluated the potential of peptides derived from the β-vignin protein of cowpea to interact with the target proteins Bcl-2 and CDK-6 involved in apoptosis and the cell cycle, respectively.

Material e Métodos

The primary sequence of the cowpea β-vignin protein was obtained (NCBI/Blast: AM905848) and subjected to virtual hydrolysis in various enzymatic systems using the BIOPEP® web software. The peptides obtained from the hydrolysis were analyzed for their potential biological activity using the PeptideRanker® web software and then evaluated for their predicted molecular interaction with the structures of the target proteins Bcl-2 (PDB: 4LVT) and CDK-6 (PDB: 5L2S) using the AutoDock Vina® software. The structures of the drugs navitoclax and abemaciclib were used for comparative analysis with the peptides.

Resultados e Discussão

The QNNPFY peptide was shown to interact with the aspartic acid-100 and arginine-143 residues of the Bcl-2 site similarly to the navitoclax drug. These interactions are considered essential for the effect on Bcl-2. The peptide showed an affinity energy of -7.4 kcal/mol, while the drug showed -8.2 kcal/mol. The WF peptide showed potential interaction with CDK6 at residues valine-101 and aspartic acid-163 of the protein's catalytic site, like the interactions predicted for the drug abemaciclib. The peptide showed an affinity energy of -8.4 kcal/mol, while the drug showed -11.0 kcal/mol. Molecular docking analysis indicated potential interactions between the QNNPFY and WF peptides and the Bcl-2 and CDK-6 proteins, which are directly related to the processes of apoptosis and cell cycle regulation.

Conclusão

These findings raise the possibility that the QNNPFY and WF peptides exert an antitumor effect by regulating Bcl-2 and CDK-6. In vitro studies are needed to confirm the anticancer potential of these peptides.