DFT and molecular docking investigations anthocyanidin to the human epidermal receptor-2 receptor (HER-2) in breast cancer

Abstract

The natural anthocyanidin is an anti-cancer compound. DFT and molecular docking curcuminoid to the human epidermal receptor-2 receptor (Her-2) were performed for cyanidin, Delphinidin, Pelagornidin, and native ligan. The anthocyanidins as inhibitors have optimized in gas phase used DFT/B3LYP. The optimized structure of anthocyanidins conducted planarity. Therefore, research on the target protein HER-2 with natural compounds known to have antioxidant activity using computer simulations assisted by molecular modeling and docking. In this preliminary study, it can be concluded that anthocyanidin compounds (free binding energy -9.88 to -10.73 kcal/mol) have a large enough potential as an anti-breast cancer drug seen from the stability of the energy it produces and the number of interactions with HER-2 cancer cells.