Abstract
The N-(4,6-dimethylpyrimidin-2-yl)-4-((11R,15S)-12,14-dioxo-9,10-dihydro-9,10- [3,4] epipyrro-loanthracen-13-yl) benzene sulfonamide was synthesized, characterize, docking and experimentally evaluated as a breast cancer inhibitor. The prepared compound was identified by FT-IR, CHN, 1HNMR, 13CNMR and mass spectrometry. Investigated interactions with human epidermal growth factor receptor 2 HER2( PDB ID: 3PP0) by using virtual screening based on molecular docking to find potential compounds against HER2. The density function theory (DFT) calculation at the B3LYP method with 6‐311+G(d,p) basis set are used to investigate the electronic structure and optimized geometrical structure of the mentioned compounds. Molecular docking against (HER2) (PDB ID:3PP0) showed that compound bind to the HER2. Binding involves two hydrogen bonds were formed between the studied candidate and the amino acids in important residues of the HER2 (PDB ID:3PP0) receptors, the hydrophobic interactions with 9 amino acid also were founds. The effect of the test titled compound on live breast cancer cells, and prepared compound was able to kill 66.932% of breast cancer cells, it was very high percentage. The results have shown that the prepared compound is very effective as an anti-breast cancer candidate.