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

<i>Artemisia laciniata</i>, 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 (<b>1-6</b>), triterpenoids (<b>7</b>, <b>8</b>), sesquiterpenoid lactones (<b>9</b>, <b>10</b>) and furanocoumarins (<b>11</b>, <b>12</b>) along with three steroids (<b>13-15</b>). 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 <b>3</b>, <b>4</b>, <b>6</b>, <b>7</b>, <b>8</b> and <b>10</b> demonstrated significant antitumor activity, with compounds <b>3</b>, <b>7</b> and <b>8</b> 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 <b>3, 6,</b> and <b>7,</b> 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.