Non-small cell lung cancer (NSCLC) is responsible for 85% of lung cancer cases and is still the primary cause of cancer-related deaths. Conventional treatments offer limited efficacy, necessitating novel therapeutic strategies to overcome drug resistance. This study isolated and characterized compound
1
from
Artemisia annua
, confirmed by nuclear magnetic resonance (NMR) and high-resonance electrospray ionization mass spectroscopy (HR-ESI-MS). To enhance its therapeutic potential, we developed PEI-FA@CP1@1, a manganese-based coordination polymer (CP1) encapsulating compound
1
, further modified with folic acid (FA) and polyethyleneimine (PEI). This targeted drug delivery system demonstrated effective NSCLC cell inhibition via apoptosis induction, providing a promising low-toxicity therapeutic approach. Additionally, AI-driven (Molecular Deep Q-Network) MolDQN screening identified potential anticancer compounds related to compound
1
, accelerating drug discovery and offering a new strategy for precision cancer therapy.