Harnessing Insilico Techniques for Breakthroughs in Breast Cancer Drug Discovery

Breast cancer is the most common and deadly cancer globally, with over 1.6 million new cases in 2010 and over 50,000 deaths annually. It is the leading cause of cancer-related fatalities worldwide and is characterized by various molecular subtypes. In India, the incidence is projected to surpass 90,000 cases in the near future. Insilico molecular docking is a computational technique that simulates interactions between nucleic acids and target molecules to validate the binding of potential aptamer candidates and identify specific binding sites. A total of 28 phytochemical constituents were screened using various software’s to identify drug-likeness and toxicity prediction. Molecular docking studies were performed between protein 4zzz and the phytochemical constituents and recorded. The top five compounds were selected based on their docking scores and e energy, with Berberine having the highest score of -9.80847 and e energy of -46.469. The study compared 28 phytochemical constituents with standard drugs Kaempferol and Quercetin, revealing five constituents with high docking scores and e energy. Berberine, ellagic acid, Hispidulin, Theaflavin, and Genkwanin were found to have good anti-cancer activity. Insilico studies identified berberine as a lead molecule for breast cancer, which can be used as a cocrystal for further studies. The anticancer activity of these compounds could be enhanced by adding substituents to the pharmacophore structure in the future.