Design and synthesis of two steroid derivatives from 2-nitroestrone and theoretical evaluation of their interaction with BRCA-1

Several compounds have been prepared to treatment of breast cancer; however, some of these drugs may produce some side effects. The aim of this study is to synthesize two new steroid derivatives (Compounds 7 or 8) to evaluate their theoretical interaction with a breast cancer protein (BRCA-1) using a docking model. The preparation of 7 and 8 was carried out using a series of reactions which involves; (i) addition/cyclization; (ii) amination, (iii) etherification and (iv) esterification. Chemical structure of the compounds was confirmed using elemental analysis and NMR spectrum. The following stage involved the theoretical evaluation on the interaction of both compounds 7 or 8 with BRCA-1 protein surface using a docking model. The results showed that compound 7 could bound to different type of amino acid residues of BRCA-1 protein compared with 8; this phenomenon, may exert changes in the biological activity of BRCA-1 protein. All data suggest that compound 7 or 8 could be an alternative therapeutic for treatment of the breast cancer.