Investigation of Amino Chalcone Derivatives as Anti-Proliferative Agents against MCF-۷ 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. Computer-aided 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/threonine-protein kinase receptor, ۳FC۲, to obtain their binding affinities. The potential surface energies for all compounds range from -۱۹۰.۴ kJ/mol to -۱۷۲.۳ kJ/mol for low energy regions and ۱۹۹.۸ kJ/mol to ۲۶۳.۳ 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, ۵-Fu (-۶.۱۹ kcal/mol) when docked into the active site of ۳FC۲ and their mode of interaction are just like it was in ۵-Fu. Our observations are still subject to confirmation via clinical and pre-clinical investigations.

کلیدواژه ها:

Amino Chalcones ، computer-aided drug design ، Molecular Modeling ، Molecular docking ، breast cancer ، Pharmocokinetics