Vol. 6, Issue 1, Part A (2024)

Cancer remains a significant global health concern, affecting millions of women worldwide. It has been suggested through various scientific reports that if detected at an early stage, there can be an increase in the survival of the subject. Despite significant advances in conventional cancer therapies, treatment efficacy and patient outcomes continue to be limited by the complexity and heterogeneity of breast cancer subtypes. In recent years, the use of Computer-Aided Drug Development (CADD) has gained significant popularity. This study will encompass discussions about several successful examples of CADD tools like Autodock, Glide, Gold (Genetic Optimization factor Ligand Docking) and Autodock Vina in breast cancer research. The pharmacophore modelling study discovers the small-molecule inhibitors targeting specific oncogenic proteins like PARP (Poly (ADP-ribose) Polymerase), CDKS (Cyclin-Dependant Kinases), HER2 (Human Epidermal Growth Factor Receptor 2) and the optimization of drug candidates to enhance their potency and selectivity. Computer aided drug design has led to the discovery of various potential drugs for breast cancer like Palbociclib, Ribociclib, Abemaciclib, Lapatinib and Neratinib. Computer-aided drug design (CADD) has emerged as a powerful and innovative approach to expedite the discovery and development of novel targeted therapeutics for breast cancer.