Assessing [DMAP-DABCO]AcO as an effective dual basic ionic liquid for the synthesis of chromeno[2,3-d]pyrimidine derivatives and exploring their anti-cancer activity through computational analysis

• Preparation and characterization of new dual basic ionic liquid [DMAP-DABCO]AcO. • Catalytic application of basic IL for the synthesis of chromeno[2,3- d ]pyrimidine derivatives. • Compounds were screened for in vitro anti-cancer activity against MCF7 cell lines. • Compound 4a showed highest anti-cancer activity. • DFT, molecular docking, theoretical drug-likeliness and ADME(T) studies. Here, we report the synthesis of a new dual basic ionic liquid viz. 1-[3-(dimethylamino)propyl]-1,4-diazabicyclo[2.2.2]octan-1-ium acetate [DMAP-DABCO]AcO, and its use as a catalyst for the synthesis of chromeno[2,3- d ]pyrimidine derivatives through multi-component reaction approach involving salicylaldehyde derivatives, secondary amines and malononitrile. The ionic liquid and the chromeno[2,3- d ]pyrimidine derivatives were characterized using FT-IR, 1 H and 13 C NMR, and Mass spectrometry techniques. The synthesized derivatives were evaluated for their in vitro anti-cancer activity against the MCF7 cell line. The compound 4a showed the highest anti-cancer activity with an IC 50 value of 65.25 µg/mL compared with the standard drug 5-FU. The anti-cancer activity of synthesized derivatives was additionally validated through computational studies, including molecular docking, density functional study (DFT), and absorption, distribution, metabolism, excretion, and (toxicity) ADME(T) analysis.