Synthesis, Characterization, and Molecular Docking Studies of Thieno[2,3- d]pyrimidin-4(3H)-one Derivatives

Thieno[2, 3-d]pyrimidin-4(3H)-one derivatives with possible anticancer properties were synthesized in two stages. The synthesis was achieved by first synthesizing 2-aminothiophene analogues as intermediates by three components one-pot reaction involving a ketone, an acetamide and metallic sulfur. Refluxing the 2-aminothiophenes with a combination of formic acid and formamide later produced the required compounds in good, isolated yields. Structures of the synthesized derivatives were confirmed by combined studies of IR, 1HNMR, 13CNMR spectroscopies and mass spectrometry. We used molecular docking to assess the anticancer potential of drugs. Docking studies with DNA show that the derivatives of AK-1 and AK-2 had the highest binding affinity (?G) at -6.3 and -6.4 kcal/mol, respectively, whereas the derivatives of AK-1 and AK-4 had the highest binding affinity (?G) with 3ert protein at -7.0 and -6.9 kcal/mol, respectively.