Nectamazin A from Piper crocatum as a bioactive compound against oral and throat diseases: In vitro and in silico study

Piper crocatum is a potential medicinal plant with antimicrobial activity. It is commonly used to treat mouth and throat health disease by microbial colonization and biofilm formation. This study aims to isolation and evaluate the potential of bioactive compounds from Piper crocatum against pathogens oral and throat diseases using in vitro and in silico studies. Isolation was performed using bioactivity-guided and column chromatography, nectamazin A ( 1 ) was successfully obtain for the first time in P. crocatum . Antimicrobial activity was evaluated using the Kirby–Bauer and microdilution methods, showing strong inhibition against S. pyogenes (156.3 μg/mL) and C. albicans (312.5 μg/mL), moderate against S. mutans (625 μg/mL), and weak against S. sanguinis (1250 μg/mL). Nectamazin A ( 1 ) was tested through molecular docking against the enzymes PBP (−7.20 kcal/mol), SrtA (−5.46 kcal/mol), CYP51 (−7.01 kcal/mol), ERG11 (−9.31 kcal/mol), GtfB (−4.11 kcal/mol), and GtfP (−5.77 kcal/mol). ADMET evaluation showed that nectamazin A ( 1 ) met drug criteria and was verified through molecular dynamics simulation, showing a stable complex with ERG11 (RMSD 1.611 Å). This study highlights that nectamazin A ( 1 ) not been reported in P. crocatum and have potential as an antimicrobial agent. • Nectamazin A ( 1 ) was first successfully discovered in the leaves of P. crocatum. • Nectamazin A ( 1 ) has antimicrobial activity against S. pyogenes, C. albicans, S.mutans , and S. sanguinis • Nectamazin A ( 1 ) has good inhibition mechanisms, stability, and bioavailability has potential as a candidate drug target.