Antibacterial potential of Piper nigrum L. essential oil targeting FtsZ, GyrB, murA, and PTP proteins: in silico study

Piper nigrum or black pepper, is renowned for its medicinal properties and widespread use as a spice. Its essential oil, rich in active compounds, holds promise for combating bacterial contamination, particularly in food and beverages. This study analyzed the antibacterial potential of black pepper essential oil through active compound profiling and computational assessment. Gas chromatography-mass spectrometry (GCMS) analysis was conducted to identify compounds in black pepper essential oil. Toxicity analysis of the identified compounds was performed using ProTox 3.0, while molecular docking and molecular dynamics simulations were employed to assess their interactions with bacterial proteins. GCMS analysis revealed the presence of eleven secondary metabolite compounds in black pepper essential oil, predominantly piperine derivatives. Toxicity analysis indicated low toxicity levels for these compounds. Molecular docking simulations showed strong binding affinity of certain compounds to bacterial proteins, including FtsZ, GyrB, murA, and PTP. Molecular dynamics simulations further confirmed stable interactions between the compounds and their target proteins. Black pepper essential oil, enriched with piperine derivatives, exhibits promising antibacterial activity by targeting FtsZ, GyrB, murA, and PTP proteins. These findings suggest the potential utility of black pepper essential oil as a natural antibacterial agent.