Research indicates a growing association between breast cancer and increased mortality rates across the globe. Various risk factors, such as obesity, high-fat diets, lack of physical exercise, alcohol use, oral contraceptive consumption, genetic mutations, and others, contribute to the development of breast cancer. In addition, some studies have pointed to the role of the breast cancer gene 1 (BRCA1) in breast cancer onset. The objective of this study was to investigate how thiophene (1) and its derivatives (2 to 25) interact with BRCA-1, using the 3pxb protein and niraparib as control compounds in a docking simulation. The results showed changes in the interaction of thiophene and its analogs with the 3pxb protein surface when compared to the niraparib drug. In addition, the inhibition constants (Ki) of thiophene-derivative-protein complexes for compounds 11, 13, 16, 18, and 20 showed similar patterns to that of niraparib. These findings suggest that these specific compounds may inhibit the activity of BRCA-1, which could lead to a reduction of breast cancer cell proliferation.
