Identification of target analogues of E3 ubiquitin ligase involved in the incidence of breast cancer: A rational drug designing approach

摘要

Breast cancer is one of the most common types of cancer after skin cancer. In India, for every two women newly diagnosed with breast cancer, one woman dies because of it. The cause of the disease is associated with the mutation in BRCA1 and BRCA2 gene. The change in the activity of protein E3 ubiquitin ligase is responsible for the disease. In this study the interaction of the protein E3 ubiquitin and its variants are performed with market drugs and ligand prepared. The study was facilitated by taking forty proteins from MMDB (Molecular Modelling Database) and saved in PDB format. Pipendoxifine, Thiotepa, Testolactone, Aminoglutethimide and Palbociclib are selected out of all the market drugs available for breast cancer. These drugs are docked against forty proteins using Molegro Virtual Docker. Pose organiser gives us MolDock and HBond values. When compared with market drugs including Pipendoxifine, Thiotepa, Testolactone, Aminoglutethimide and Palbociclib, the interaction of novel ligands were observed to be better. Some of the ligands prepared were observed to have the best score out of all the ligands. The lower value of HBond in these ligands shows that the binding is more as compared to the market drugs available. It was observed that one of the ligands prepared has the highest binding affinity due to lowest HBond value and stable MolDock value as compared to many of the market drugs available.