Synthesis anticancer evaluation and molecular docking studies of Amide derivatives of Oxazole-Pyrimidine-1,3,4-Thiadiazole analogues

A new library of amide derivatives of oxazole-pyrimidine-1,3,4-thiadiazoles (11a-j) was conceived and developed, with their chemical structures validated by ¹HNMR, ¹³CNMR, and mass spectral analysis. Additionally, all compounds were tested for preliminary anticancer activity against four human cancer cell lines: prostate cancer (PC3&DU-145), lung cancer (A549) and breast cancer (MCF-7) using the MTT assay, with the well-known anticancer medication etoposide serving as the reference agent. The majority of the compounds demonstrated superior to moderate anticancer effects when compared to the reference medication. Compounds 11a, 11b, 11c, 11d, and 11e performed particularly well. Compound 11a, in particular, had better activity. In addition, molecular docking studies were conducted for all synthesized compounds (11a-j) against the cancer target proteins EGFR kinase (PDB ID: 4HJO) and HER2 (PDB ID: 3PP0) and results indicated that 11a and 11b have strong binding interactions with the receptor.