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A Computational Approach to Uncovering The Antibacterial and Anti-Inflammatory Potential of Peptides from Piper Betle L. Leaves
Abstract
Background: Piper betle L. leaf contains bioactive compounds with potential benefits for oral health. Although its extracts and secondary metabolites have been extensively studied, peptides derived from Piper betle L leaf proteins remain under explored as antibacterial and anti-inflammatory agents. Purpose: This study aimed to identify and predict the antibacterial, anti-inflammatory, and toxicity profiles of peptides derived from betel leaf protein using a computational approach. Methods: A 561-amino-acid sesquiterpene synthase sequence was obtained from the UniProt database. Protein hydrolysis was simulated using trypsin, pepsin, and chymotrypsin to generate peptides of 8–20 amino acids. Their physicochemical properties were assessed based on molecular weight, hydrophobicity, hydropathicity, hydrophilicity, charge, and isoelectric point. Antibacterial, anti-inflammatory, and toxicity potentials were predicted using AntiBP3, AIPpred, and ToxinPred3, respectively. Results: Computational hydrolysis generated nine peptide sequences with molecular weights of 849.00–1,508.64 Da. GDSPSGVQC, SDPTHETK, and QNIVVAASIICR were predicted to possess antibacterial activity, while eight peptides showed anti-inflammatory potential. GDSPSGVQC and DHGCTEEEACMA were predicted to be toxic. SDPTHETK and QNIVVAASIICR showed the most favorable profiles, combining antibacterial and anti-inflammatory potential with predicted non-toxicity. Conclusion: SDPTHETK and QNIVVAASIICR are promising peptide candidates for development as bioactive agents targeting oral diseases involving bacterial infection and inflammation. Experimental validation is required to confirm their biological activity, safety, and mechanisms of action.
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DOI: http://dx.doi.org/10.20527/dentino.v11i2.27571
DOI (PDF): http://dx.doi.org/10.20527/dentino.v11i2.27571.g12526
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