Quantum chemical calculations and molecular docking analyzes of some biphosphonates used in cancer treatment

For more than the last decade, bisphosphonates have been used in the standard treatment of malignancies such as breast, prostate, lung cancers, multiple myeloma with bone metastases, and systemic health problems such as osteoporosis, osteopenia, Paget's disease, and osteogenesis imperfecta, due to their inhibitory effects on osteoclastic activity and antiangiogenic properties. In this thesis study, quantum chemical calculations and molecular docking analyzes of some drug active ingredients used in the treatment of blood cancer were performed. FTIR spectroscopy and UV-Visible region spectrophotometry were used in experimental characterization analyzes of drug active ingredients. For quantum chemical calculations, the Gaussian09 package program DFT/B3LYP/6311G++(d,p) basis set was used. Optimized geometric parameters, vibration modes, molecular electrostatic potential (MEP) surface maps of the molecules were calculated using this basis set. For HOMO-LUMO energies, TD-DFT/B3LYP/6311G++(d,p) basis set was preferred.