{"id":47715,"date":"2026-06-11T15:00:29","date_gmt":"2026-06-11T15:00:29","guid":{"rendered":"https:\/\/uomosul.edu.iq\/en\/science\/?p=47715"},"modified":"2026-06-14T06:15:04","modified_gmt":"2026-06-14T06:15:04","slug":"phd-dissertation-discusses-theoretical-calculation-of-pka-values-using-computational-chemistry","status":"publish","type":"post","link":"https:\/\/uomosul.edu.iq\/en\/science\/2026\/06\/11\/phd-dissertation-discusses-theoretical-calculation-of-pka-values-using-computational-chemistry\/","title":{"rendered":"PhD Dissertation Discusses Theoretical Calculation of pKa Values Using Computational Chemistry"},"content":{"rendered":"

The Department of Chemistry at the College of Science, University of Mosul, discussed on Thursday, 11 June 2026, a PhD dissertation entitled:<\/p>\n

\u201cAb Initio and Molecular Correlation Study of Electronic and Thermodynamic Effects in the Calculation of pKa Values\u201d<\/strong><\/p>\n

submitted by PhD candidate Aswan Najah Al-Din Abdul Hussein Ali<\/strong>. Part of the dissertation defense was attended by the Dean of the College of Science, Prof. Dr. Hiyam Adel Ibrahim<\/strong>.<\/p>\n

The dissertation aimed to investigate a number of azole-based pharmaceutical compounds and to calculate their pKa values theoretically<\/strong>, followed by a comparison with experimentally determined values. The study consisted of five major sections.<\/p>\n

The first three sections focused on calculating the pKa values of triazole, diazole, and thiazole compounds<\/strong> using seven different statistical approaches. These calculations were based on theoretical data obtained through the Hartree\u2013Fock (HF)<\/strong> method employing several basis sets, including STO, 3-21G, and 6-31G<\/strong>.<\/p>\n

In the fourth section, a molecular docking<\/strong> study was conducted to investigate the interaction between the compounds under study and the protein associated with Helicobacter pylori (H. pylori)<\/strong> infection. The analysis identified the pharmaceutical compounds exhibiting the strongest binding affinity toward the 5Y2D protein<\/strong>, which is associated with the bacterium\u2019s pathogenic activity.<\/p>\n

The final section involved the synthesis of two thiazole derivatives, followed by the determination of their pKa values both experimentally and theoretically. The study compared the seven applied computational methods to identify the most reliable theoretical approach and determine the method that showed the closest agreement with the experimentally measured values.<\/p>\n

The results led to the development and introduction of novel statistical methods for pKa calculation<\/strong> that have not been previously reported. These findings represent a significant contribution to computational chemistry and fulfilled one of the primary objectives of the study. The research also identified the strongest molecular interactions between the investigated drug compounds and the H. pylori protein target.<\/p>\n

The examination committee was chaired by:<\/p>\n