The purpose of the thesis was to calculate different quantum mechanical properties of 24 glycogen phosphorylase inhibitor molecules and to determine the correlation between the calculated properties and the inhibition of the selected enzyme – comparing the calculated properties with the inhibitor constant and the half maximal inhibitory concentration. The results showed that there is a correlation between the enzyme inhibition in the following parameters: energy, solvation energy, energy HOMO and polarizability. No correlation was found between energy LUMO and enzyme inhibition. In future research, the synergistic effect of two or more calculated properties could be studied.
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