Modeling the degradation of organic pollutants and the solubility of drug-like molecules

In this doctoral thesis, three different subjects were investıgated with hybrid computational methods. The first part dealing with environmental chemistry covers the removal of pharmaceutical raw materials and personal care products (PPCPs) that pollute freshwater. In this section, the formation of possible intermediates detected during the removal processes of salicylic acid, methylparaben and caffeine by advanced oxidation techniques is modeled by the density functional theory. It is important to understand the removal mechanisms of these chemicals, as they have the potential to destroy the entire aquatic ecosystems. The second part of the thesis focuses on the determination of the potential of drug-like molecules to penetrate the cells by determining the hydrophilic/hydrophobic properties of the organic molecules that make up the drug raw material. In this section, inferences were made about the calculation methods of the dissociation constants (pKa) of 11 protein kinase inhibitor molecules with the potential to become drugs. In addition, in the continuation of the study, the water/octanol dissociation constants (LogP) of 22 molecules were calculated and their dissociation abilities in water and organic solvent were determined. In the third part of the thesis, the method that can best reflect the dissociation constants of thiazol-2- imine derivatives dissolved in organic solvent was determined. These molecules have been synthesized in the Chemistry Department of Bogazici University.