Theoretical calculations, molecular doking studies of compounds containing coumarin rings and comparison with experimental data

In the first stage of this thesis study, which was planned in two stages, the molecular geometries, FT-IR and NMR spectra of 7-methoxy-4-methylcoumarin, 6-methoxy-4-methylcoumarin and 6-ethoxy-4-methylcoumarin compounds were calculated theoretically by using the Density Functional Theory (DFT) method using Gaussian 09W and GaussView 5.1 package programs. The energies, charge distributions, dipole moments, molecular electrostatic potentials and frontier molecular orbitals (HOMO and LUMO) of the molecules were also obtained by calculation. At the end of the study, the theoretical data obtained were compared with the experimental results and the agreement between them was determined. In the second part of the study, Molecular Docking Studies of 7-methoxy-4-methyl coumarin, 6-methoxy-4-methylcoumarin and 6-ethoxy-4-methylcoumarin compounds were calculated.