This work presents a method for the preparation of imine compounds including Schiff bases derived from vanillin with aniline, o-nitroaniline, o-tolidene and o-chloroaniline. Compounds' structures of the prepared compounds were confirmed by physical methods like melting point, infrared spectroscopy (IR), electronic spectroscopy (U.V), and nuclear magnetic resonance spectroscopy (NMR). The ionization constants of the imine nitrogen proton Ka1 and the phenol hydroxyl group proton Ka2 were determined using the spectrometric titration method at five temperatures including 293,298,303,308 and 313K in a buffer solution medium. The thermodynamic of ionization for imines confirm that ionization reactions in these imines are accompanied by an increase of parameters ∆Gº and ∆Hº. These mean that ionization reactions in these imines are non-spontaneous and endothermic respectively. ∆Sº values of ionization reactions estimated have a negative and a positive signs.

In this paper, density functional theory (DFT) study was applied to the absorption of BMSF-BENZ ((4-bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3 (methylsulfonyl)phenyl]methyl)}-2-[4-(propane-2)) yl)phenyl]-1H-1,3-benzothiazole) used for the treatment of Osteoporosis, on the surfaces of two types of nanocages Zn12O12 and Al12P12. The results showed that the interaction of BMSF-BENZ with the nanocages was highly exothermic, indicating the high chemical adsorption of the new complexes. The adsorption energies of the ZnO nanocage were higher than those of AlP for all the active atoms investigated on the drug compound (Br, N8, N9, N58, O35, O42, and S).Topology analyses such as QTAIM and NCI/RDG indicate that the interactions between the BMSF-BENZ drug and the surface of the ZnO nanocage are more substantial than that of the AlP nanocage. The obtained results of charge, the total density of states (TDOS), and boundary molecular orbital analysis confirm a characteristic orbital hybridization upon adsorption of BMSF-BENZ, indicating the potential application of AlP as a biochemical adsorbent for BMSF-BENZ. However, ZnO nanocage is a candidate for drug delivery applications.

‫عمى‬ ‫شممت‬ ‫يات‬ ‫نظر‬ ‫ستة‬ ‫باستخدام‬ ‫الشحنة‬ ‫كمية‬ (MP2,DFT,HF,MNDO,PM3,AM1) ‫قيم‬ ‫مع‬ ‫القيم‬ ‫هذه‬ ‫بط‬ ‫ر‬ ‫ثم‬ ‫ومن‬ pK a ‫وفي‬ ‫األحادية‬ ‫يدين‬ ‫البر‬ ‫معوضات‬ ‫من‬ ‫معوض‬ ‫عشر‬ ‫بعة‬ ‫ألر‬ ‫كمية‬ ‫استخدمت‬ ‫الحاالت‬ ‫جميع‬ ‫بون‬ ‫الكار‬ ‫تي‬ ‫وذر‬ ‫النتروجين‬ ‫ة‬ ‫ذر‬ ‫عمى‬ ‫الشحنة‬ -‫في‬ ‫امل‬ ‫كعو‬ ‫الفا‬ ‫ة‬ ‫لذر‬ ‫الشحنة‬ ‫قيم‬ ‫باستخدام‬ ‫عميها‬ ‫الحصول‬ ‫تم‬ ‫النتائج‬ ‫أفضل‬ ‫إن‬ ‫وتبين‬ ‫االنحداري‬ ‫التحميل‬ ‫عممية‬ ‫المحسوبة‬ ‫النتروجين‬ ‫يقتي‬ ‫بطر‬ AM1, HF ‫قيم‬ ‫مع‬ pK a ‫معتمد‬ ‫كعامل‬ . ‫ذ‬ ‫إلى‬ ‫إضافة‬ ‫التكوين‬ ‫طاقات‬ ‫قيم‬ ‫استخدام‬ ‫تم‬ ‫لك‬ ‫لمركبات‬ ‫التعويض‬ ‫أحادية‬ ‫يدين‬ ‫البر‬ ‫قيم‬ ‫مع‬ ‫االنحداري‬ ‫التحميل‬ ‫عممية‬ ‫في‬ ‫معتمدة‬ ‫غير‬ ‫امل‬ ‫كعو‬ pK a . AbstractA number of different levels of theoretical calculations have been used for assigning the Mulliken charge to the atoms of mono-substituted pyridines, including both quantum chemical and empirical schemes. A reasonable acceptance for any successful theoretical scheme of calculation is that atomic charges produces should vary in a manner consistent with chemical intuition and more specifically, that these variation should be correlated in a sensible way with experimental observations. The Mulliken charge was calculated using six different theoretical levels (AM1, PM3, MNDO, HF, DFT, MP2). After that the Mulliken charges were tested for their ability to represent variation in the Effect of Atomic Charge and Some Physical Properties on pKa of Substituted … 26 pK a values of 14 monosubstituted pyridines. In all cases the Mulliken charge at the nitrogen and the two αcarbon atoms were taken as a representative regression parameters. The Mulliken charge at nitrogen atoms calculated by AM1 and HF levels yielded the most successful correlations with pK a . Also using other theoretically calculated independent variable such as the heat of formation, leads to improve the correlation with values of pK a .

After that these theoretical parametrs were related to the activity carcinogenity of these compounds as carcinogenic agents. The results showed that two factors can be related to carcinogenity of these compounds; the first one is the carbon atoms of low electron densities (i.e the position of electrophilic atoms), the second is the hardness of these compounds.We have also used electron density to highlight the possible strengths of interactions of PAHs with DNA of living cells. On the bases that the main metabolic pathway for activation of these compounds involves formation of bay-region diol epoxide, then, the benzylic carbocations generated from these electrophilic diol epoxide by opening of the epoxide ring are capable of forming covalent adducts with the nucleophilic site in DNA which represent the main factors of carcinogenity of these compounds since adduct is accepted as a critical step in the mechanism by which (PAHs) can cause a genetic mutation resulting inductions of cancer.

This piece of work is concerned with characterization and studying the overgrown natural products known as Xanthananolide derivatives, by applying quantum mechanical model represented by PM3 (Parametric Method) as a semi-empirical method. Energy minimization was first carried out. The molecular structure with minimized energy was indemnified and assigned as the most stable conformation. The molecular orbital energy HOMO and LUMO are determined and they were used as descriptor for the estimation of the reactivity of the nucleophilic cite.Simulation of ADMET (Absorption Distribution Metabolism Excretion Toxicity) was performed related to skin permeability, blood brain barriers (BBB), binding of protein CYP2D6( cytochrome p4502D6), absorption of gastrointestinal binding. Good oral bioavailability was noted by compound 5.