Pyridine Based Chalcone Derivatives as Inhibitor Against Breast Cancer: A Computational Approach.

Abstract

To evaluate the potency of two pyridine chalcone derivatives, CHA and CHB, against breast cancer, their inhibitory activities were assessed on four different cancer cell lines (6CZ2, 6CZ3, 6CZ4, and 5TWU) using the docking and scoring method. The binding energies of CHA on the four receptors were found to be -8.0, -8.5, -8.6, and -8.3 kcal/mol, respectively, and for the CHB ligand, they were -7.9, -8.3, -8.0, and 8.1 kcal/mol. A standard breast cancer drug, exemestane, was also docked with these cancer cell lines, yielding binding energies of -8.1, -8.9, 8.9, and -8.4 kcal/mol, respectively. Both ligands demonstrated good conformity with the standard drug, with CHA exhibiting higher binding energy than CHB. Additionally, both compounds adhere strictly to the Rule of Five (Lipinski’s rule), suggesting that these drug-like compounds may be suitable for oral administration.