Multitarget in Vitro and in Silico Evaluation of Neolitsea Pallens Leaf Essential Oil: GC–MS Profiling, Molecular Docking, and ADMET Analysis

The escalating threat of antimicrobial resistance (AMR) necessitates the exploration of sustainable, plant‐derived bioactive agents. In this study, Neolitsea pallens leaf essential oil (NPLEO) was subjected to a comprehensive phytochemical, antimicrobial, and in silico ADMET profiling. Gas Chromatography–Mass Spectrometry (GC‐MS) and Gas Chromatography–Flame Ionization Detection (GC‐FID) analyses identified 42 phytochemical compounds, with β ‐caryophyllene (32.72%), germacrene D (9.11%), and caryophyllene oxide (8.33%) as predominant chemical compounds, defining a sesquiterpene‐rich chemotype. Antibacterial assays revealed moderate efficacy against both Gram‐positive and Gram‐negative pathogens, with Staphylococcus aureus showing the highest sensitivity. Notably, antifungal evaluation against Candida albicans demonstrated dose‐dependent inhibitory activity comparable to fluconazole at higher concentrations, primarily mediated through membrane disruption, oxidative stress induction, and inhibition of ergosterol biosynthesis. Molecular docking of ten major phytochemical compounds against bacterial DNA gyrase (3UDI) and fungal lanosterol 14 α ‐demethylase (5FSA) highlighted strong binding affinities for sesquiterpenes, especially Caryophyllene oxide (−7.6 kcal/mol) and Germacrene D (−7.4 kcal/mol), corroborating their bioefficacy. In silico, ADMET profiling indicated favorable pharmacokinetic properties, including acceptable gastrointestinal (GI) absorption, minimal cytochrome P450 inhibition risks, and good bioavailability. Collectively, the findings endorse NPLEO as a potent multitarget antimicrobial agent and lay the groundwork for its further development as a phytopharmaceutical candidate in combating infectious diseases.