Investigation of Amino Chalcone Derivatives as Anti- Proliferative Agents against MCF-7 Breast Cancer Cell Lines-DFT, Molecular Docking and Pharmacokinetics Studies

Breast cancer is one of the most lethal diseases that has resulted in many deaths in the world. Development of new compounds and repurposing of approved drugs have become very attractive in the field of drug design. Computeraided drug design has become popular because it is cost effective and time saving. In this work, the molecular descriptors of some amino chalcone derivatives were derived using the density functional theory; some of the optimized molecules were also docked at the active site of a human serine/threonineprotein kinase receptor, 3FC2, to obtain their binding affinities. The potential surface energies for all compounds range from 190.4 kJ/mol to 172.3 kJ/mol for low energy regions and 199.8 kJ/mol to 263.3 kJ/mol for high energy regions indicating that the ligands would bind well with receptors. All compounds have higher binding energy than the standard drug, 5Fu (6.19 kcal/mol) when docked into the active site of 3FC2 and their mode of interaction are just like it was in 5Fu. Our observations are still subject to confirmation via clinical and preclinical investigations.