Computational investigation of structural-biological inhibitory activity for Au(III) porphyrin complexes against MCF-7 human breast cancer

Abstract

Different methods and medication protocols were used to treat various cancer types, as organic molecules were used mainly as anticancer therapies. Due to their remarkable results as anticancer drugs, promising metal-based compounds were used instead of organic molecules as anticancer drugs. This study used computational methods DFT, molecular docking, and molecular dynamics simulation to analyze the stability of interactions between Au(III) porphyrin complexes and the target protein of MCF-7 human breast cancer cells. The results show that Au(III) porphyrin complexes have better affinity to the three receptors 2JFR, 3HB5, and 4YTO than the protein 3ERT. The gold atom (Au) hydrophobic interaction increased their binding affinity to the receptor. Therefore, the results have provided helpful information on the Au(III) porphyrin complexes as a potent inhibitor against breast cancer.