3D‐pharmacophore study molecular docking and synthesis of pyridopyrimidine‐4(1H) dione derivatives with in vitro potential anticancer and antioxidant activities

Some poly functionalized heterocyclic‐compounds containing pyridine‐moieties were readily assembled by combining differently functionalized pyridopyrimidine‐6‐carbonitrile derivatives 1a,b with different electrophilic and nucleophilic reagents via short synthetic routes. The structures of the prepared derivatives were ascertained from their‐spectral‐and elemental analyses. Some of the synthesized compounds were tested as plausible antitumor agents. Most of those tested compounds likes 7, 9, 10, 11a showed cytotoxic potencies against different tumor cell lines. In addition, the assessments for their antioxidant activities have also been done and compound 9 exhibited the highest antioxidant activity while compounds 7 and 10 showed moderate activities. Finally, molecular docking studies were carried out which favorably indicated a high support for the experimental‐results.