Quantum chemical calculations and molecular docking analysis of some auxiliary drugs used in the treatment of covid-19

Covid-19, which emerged with the symptoms of respiratory disease in China's Wuhan Province at the end of 2019, left its mark on 2020 and beyond as it spread to the whole world and stopped life. In this thesis, quantum chemical calculations and molecular chelation analyzes of some auxiliary drug active ingredients used in the treatment of Covid-19 were performed. FTIR spectroscopy, RAMAN spectroscopy and UV-Visible spectrophotometer were used for experimental characterization analyzes of drug active ingredients. Gaussian09 package program DFT/B3LYP/6311G(d,p) basis set was used for quantum chemical calculations. Optimized geometric parameters of the molecules, vibration modes, molecular electrostatic potential (MEP) surface maps were calculated using this basic set. TD-DFT/B3LYP/6311G(d,p) basis set is preferred for HOMOLUMO energies. When the experimental and theoretical data obtained were compared, it was observed that they were compatible with each other. In this thesis study, molecular docking analysis was performed to evaluate the effectiveness of the auxiliary drugs used in the treatment of Covid-19 on the Covid-19 protein (PDB ID: 6M03). Molecular chelation studies were carried out using the AutoDock-Vina program. From the results of the molecular docking analysis, it was determined that the 6MO3 protein showed the best binding affinity for indacaterol from the bronchodilator drug group. When all data were evaluated, it was determined that properties such as the structure of a molecule, the atoms it contains, and its chemical stability affect the molecular docking score.