Chemical compositions of essential oils from leaves and fruits of <i>Actinodaphne perlucida</i> C.K.Allen and their biological activities: Experimental and <i>in silico</i> molecular docking study

<i>Actinodaphne perlucida</i> C.K.Allen is a timber tree with many economic benefits, such as fuel, furniture, and housing, along with therapeutic properties. This work evaluates essential oil’s chemical constituents and bioactivity of <i>A. perlucida</i> collected from Vietnam. The leaf and fruit oils of <i>A. perlucida</i> were extracted by hydrodistillation and examined by gas chromatography-mass spectrometry (GC-MS). These oils were also evaluated for their anti-inflammatory activity on the LPS-induced RAW264.7 cells and cytotoxic activities against MCF-7, HepG2, and SK-LU-1 cancer cell lines. Docking simulations were conducted to further support the <i>in vitro</i> results. The GC-MS analysis revealed the presence mainly of β-caryophyllene, germacrene D, bicyclogermacrene, δ-elemene, α-pinene, β-(<i>E</i>)-ocimene, β-(<i>Z</i>)-ocimene, and β-elemene in the leaf oil; β-caryophyllene, germacrene D, bicyclogermacrene, β-elemene, α-pinene, α-caryophyllene, caryophyllene epoxide, and δ-elemene in the fruit oil. Both oil samples weakly inhibited LPS-induced NO production and indicated good cytotoxic activity against all three tested cancer cell lines. Notably, the fruit oil showed stronger cytotoxicity than the leaf oil against SK-LU-1 and HepG2 cells. Contrastingly, the leaf oil exhibited stronger cytotoxicity than the fruit oil against MCF-7 cancer cells. Docking simulations indicated that δ-cadinene had the highest affinity for a PI3Kα target protein among the major components in this oil, with a binding affinity of -7.183 kcal/mol. The phytochemical profiling and bioactivities of <i>A. perlucida</i> leaf and fruit oils are reported here for the first time. These results suggest the potential of <i>A. perlucida</i> essential oil as source material for their development and application as anti-inflammatory and anti-cancer agents.