Organotin Complexes Based on (7‐Hydroxy‐2‐oxo‐2H‐chromen‐4‐yl)acetic Acid Cause Apoptosis Through ROS‐Mediated Pathway

Increasing the accumulation of reactive oxygen species (ROS) is an important strategy for the anti‐proliferative effects of many anti‐cancer drugs. Herein, five novel organotin complexes were designed and synthesized, including three tri‐organotin complexes [R 3 SnL] n (R = Me 1 , Ph 2 , n ‐Bu 3 ; HL = (7‐hydroxy‐2‐oxo‐2H‐chromen‐4‐yl)acetic acid) and two di‐organotin complexes [(Me 2 Sn) 4 L 2 ( μ 3 ‐O) 2 (CH 3 O) 2 ] (4) and [( n ‐Bu 2 Sn) 4 L 2 ( μ 3 ‐O) 2 CH 3 O] n (5) . These complexes were characterized by single crystal X‐ray diffraction, NMR ( 1 H, 13 C, and 119 Sn), and infrared spectroscopy. The monocrystalline structure showed that complexes 1–3 displayed a 1D chain structure. Complex 4 exhibited a monomeric structure, whereas complex 5 featured a 1D chain structure containing tetranuclear Sn 4 O 4 moieties. Complexes 2 and 3 showed strong anti‐cancer activity against four tested tumor cells, with IC 50 values ranging from 1.63 to 3.69 μM. Furthermore, studies on the anti‐cancer mechanism revealed that complex 2 induced mitochondrial membrane potential collapse in HeLa cells, triggered excessive ROS production, led to oxidative stress in cells, and ultimately resulted in apoptosis. Additionally, molecular docking studies were conducted on complex 2 with DNA and BSA, revealing binding energies of −7.16 and −7.30 kcal/mol, respectively. These results indicated its capacity to interact with these biomolecules. This research provides important data for the further development of new and highly effective anti‐cancer drugs based on ROS regulation.