In Silico Studies of Bioactive Compounds from Hibiscus rosa-sinensis Against HER2 and ESR1 for Breast Cancer Treatment

The most common type of cancer and the second biggest cause of death is breast cancer. The disease is the leading cause of death in women aged 45 to 55. It's a multi-stage disease in which viruses have a role in one stage. Breast cancer is an illness that affects the sufferer, their family, and the entire community all over the world. Breast cancer has no established cause, however specific risk factors have been found. Age, race, gender, and family history are all fixed and immutable characteristics. Other elements, such as social and familial support, can help to mitigate the harmful effects.The aim of the present study was to investigate the bioactive ligand for the breast cancer treatment against the HER2 and ESR1 proteins by molecular docking studies. HER2 is an oncogene and membrane tyrosine kinase that is overexpressed and gene amplified in about 20% of breast tumours. When active, it sends proliferative and anti-apoptotic signals to the cell. It is the most important factor in the genesis and progression of breast cancer tumours. To carry out this work protein structures were download from the PDB database and ligands three dimensional structures were downloaded from the PubChem database. The docking was performed by using the iGEMDOCK software suit. The binding energies of bioactive molecules from Hibiscus rosa-sinensis were found to be Rutin (-139.779, -102.743), Quercetin (-106.5, -99.7807), Kaempferol (-105.824, -92.5271), Myricetin         (-111.913, -99.603) and Methotrexate (-140.69, -130.165) against HER2 and ESR1 proteins respectively. Lowest energy of Rutin compared to Methotrexate showed highest binding among the other bioactive molecules.The binding energies of the molecules are the sum of hydrogen bond, vanderwaal’s and electrostatic energies that inversely linked to protein-ligand interaction. From the result of the current study we can conclude that among the four bioactive molecule rutin has lowest binding energy so it could be used as an inhibitor of HER2 and ESR1 protein for the treatment of breast carcinoma in future.