Isolation and spectroscopic characterization of anticancer phytochemicals from Artemisia laciniata: a combined experimental and theoretical investigation using ADMET analysis and in silico molecular docking simulation against key cancer targets

Artemisia laciniata, a high-altitude medicinal herb, possesses diverse therapeutic properties. This study conducted a comprehensive phytochemical analysis of the whole plant, leading to the isolation of 15 secondary metabolites (1–15) across various classes: flavonoids (1-6), triterpenoids (7, 8), sesquiterpenoid lactones (9, 10) and furanocoumarins (11, 12) along with three steroids (13-15). These compounds were characterized using NMR (¹HNMR,¹³C NMR, 2D NMR), IR, HRMS and UV-VIS. All were reported for the first time from this plant, with compound 10 being a novel natural product. In-vitro antitumor activity was evaluated against lung (A549), colon (HCT116), prostate (PC3) and breast (T47D) cancer cell lines. Compounds 3, 4, 6, 7, 8 and 10 demonstrated significant antitumor activity, with compounds 3, 7 and 8 exhibiting IC₅₀ values 8 and 28 µM. In silico molecular docking and ADMET analysis were conducted to assess pharmacokinetics and pharmacodynamics, revealing strong binding affinities of compounds 3, 6, and 7, particularly with PD-L1, highlighting their potential to target multiple cancer-related pathways. This study concludes that A. laciniata contains potent anticancer phytochemicals that target key proteins involved in cancer development, as demonstrated by MTT assay results.