تأثير بعض الصفات الفيزياوية المحسوبة نظرياً على قيم ثوابت تأين عدد من الأحماض الكاربوكسيلية المحضرة عملياً

الباحث

مي غانم امين اسماعيل

المشرف

ناطق غانم احمد - زاهدة احمد نجم

الجامعة

جامعة الموصل

الكلية / القسم

كلية التربية للعلوم الصرفة / قسم الكيمياء

الشهادة

دكتوراه

السنة

2021

لغة الرسالة

عربي

الكلمات المفتاحية

ثوابت التأين ; الأحماض الكاربوكسيلية ; الحسابات النظرية ; الكيمياء الفيزياوية

- A - The study involved the preparation of ten chemical compounds from Aza Michael ,using one of the important methods for preparing organic compounds.The prepared compounds were identified by confirming their structural formula through the detection of the compound’s colour, as well as their melting point-through the use of both infrared and visible ultraviolet spectrum. The main aim of this study is to determine the ionization constants of the prepared compounds using the potentiometric titration method (with solutions of NaOH and HCl at a concentration of 0.1 M). This study matches with previous studies in that the pKa values depending on two main factors: 1.The structural formula of the compounds under study. 2.The type of the solvent used which resulted in the contrast of the pKa value against the dielectric constant of the medium. The Chem Office 2010 software was used as a tool for the theoretical evaluation of the compounds prepared in this study ,by adopting a number of quantum mechanics theories ,including semi- empirical calculations (AM1 and PM3), in addition to the basic calculations ,including Ab-initio such as (HF/3-21G) and (DFT/B3LYP/3-21G). Then, the results were analysed in order to find the correlation coefficient values (R), and to determine the best method from the above quantum mechanics theories used in the evaluation of the prepared Aza Michael compounds,that comply with the standard chemical principles. The statistical analysis also showed significant links with the ionization constant.The study revealed that most variable values affecting the ionization constant of the Aza Michael compounds (resulted from - B - using the HF method) are (G), (HOMO) and (Dipole-Dipole) respectively with an (R) value of (0.867). This was carried out by performing multiple statistical analysis of the results gained from the quantum mechanics theories. While the rest of the variable values were ignored due to its significantly low value of the correlation coefficient. The study also showed that the theoretical values, resulted from the HF method ,matched with the practical values. The (MOE) software was used to determine the binding energy between the Aza Michael compounds and the cyclooxygenase-1 (COX-1), as one of the oxidizing enzymes.The results showed that the binding energy values varied between (-10.5991 and -14.4504 Kcal/mol). Whereas the root mean square deviation (RMSD) values ranged from (0.8 to 1.94 A°) which matches with a previous study in the accuracy of the results. This study determined the amino acids surrounding the compound, which usually bind to with hydrogen bonds or (arene-arene) bonds, to obtain a three-dimensional diagram. This is to show that binding these compounds to the (COX-1) is in its most stable structural formula. Moreover, how the electronic density is distributed on the compounds and the surrounding amino acids (that take position around the molecule of the compounds under study) was also determined, depending on their properties as acidic, basic, hydrophobic (polar or nonpolar) amino acids. Finally, the SwissADME software was used to determine the pharmacological activity of the Aza Michael compounds prepared in this study ,against five types of cytochrome P450 enzymes. The results showed that enzyme activity of (CYP3A4) was inhibited by the compounds (3 and 7), whereas the activity of each of the enzymes (CYP2C9 and CYP2C19) was inhibited by the compound (7) only. The rest of the Aza Michael compounds showed no inhibitory activity against cyctochrome enzymes. Moreover, it become evident that all the chemical compounds prepared in this study are following the Lipinski’s rule, this enhance the importance of studying these compounds to improve or produce pharmaceutical compounds after validating it practically --- page 192 [OCR+] --- University of Mosul College of Education for Pure Science The Effect of Some Theoretically Calculated Physical Properties on the Values of Ionization Constants of a Number of Practically Prepared Carboxylic Acids May Ghanim Ameen Ismail Ph.D. Thesis Physical Chemistry Supervised by Assist. Prof. Dr. Zaheda Ahmed Najim Prof. Dr. Natiq Ghanim. Ahmed 2021 A.D. 1443 A.H. [OCR of page] University of Mosul 2 College of Education cy for Pure Science The Effect of Some Theoretically Calculated Physical Properties on the Values of Ionization Constants of a Number of Practically Prepared Carboxylic Acids May Ghanim Ameen Ismail Ph.D. Thesis Physical Chemistry Supervised by Assist. Prof. Prof. Dr. Zaheda Ahmed Najim Dr. Natiq Ghanim. Ahmed 2021 A.D. 1443 A.H. --- page 193 [OCR+] --- The Effect of Some Theoretically Calculated Physical Properties on the Values of Ionization Constants of a Number of Practically Prepared Carboxylic Acids A Thesis Submitted By May Ghanim Ameen Ismail To The Council of College of Education for Pure Science in University of Mosul in Partial Fulfillment of Requirements for the Degree of Ph.D. In Physical Chemistry Supervised by Assist. Prof. Dr. Zaheda Ahmed Najim Prof. Dr. Natiq Ghanim. Ahmed 2021 A.D. 1443 A.H. [OCR of page] The Effect of Some Theoretically Calculated Physical Properties on the Values of Ionization Constants of a Number of Practically Prepared Carboxylic Acids A Thesis Submitted By May Ghanim Ameen Ismail To The Council of College of Education for Pure Science in University of Mosul in Partial Fulfillment of Requirements for the Degree of Ph.D. In Physical Chemistry Supervised by Assist. Prof. Prof. Dr. Zaheda Ahmed Najim Dr. Natiq Ghanim. Ahmed 2021 A.D. 1443 A.H.

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