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

, 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 (), triterpenoids (, ), sesquiterpenoid lactones (, ) and furanocoumarins (, ) along with three steroids (). These compounds were characterized using NMR (HNMR,C 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 , , , , and  demonstrated significant antitumor activity, with compounds , and exhibiting IC 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 and 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.