GC‐MS Analysis, Antimicrobial Activity, and <i>In Silico</i> Docking of Essential Oil Constituents From <i>Piper capense</i> Seeds

Essential oils are complex mixtures of volatile compounds possessing extensive pharmacological and industrial applications. The chemical constitution and antimicrobial activity of an essential oil from Piper capense seeds were studied using GC‐MS and molecular docking analysis. The oil was composed mainly of sesquiterpene hydrocarbons represented by γ‐cadinene (15.43%) and β‐caryophyllene (11.48%), followed by the presence of minor amounts of monoterpenes, including D‐limonene (1.23%) and p‐cymene (0.54%), and oxygenated sesquiterpenoids represented by caryophyllene oxide (1.93%). While the oil manifested less than standard drug levels of antimicrobial activity, the broad‐spectrum inhibitory activity was detected against the bacterial and fungal pathogens. Molecular docking experiments indicated that γ‐cadinene and δ‐cadinene possess the highest binding affinity toward Escherichia coli , Staphylococcus aureus , and Candida albicans and therefore have potential as broad‐spectrum antimicrobials. Caryophyllene oxide exhibited good gastrointestinal absorption, blood–brain barrier permeation, and the lowest toxicity. Immunotoxicity was, however, predicted for γ‐cadinene, β‐caryophyllene, and caryophyllene oxide. The findings indicate the occurrence of natural sesquiterpenoids as promising scaffold molecules toward developing antimicrobial drugs and therefore warrant further in vivo investigations.