Synthesis, Theoretical Studies of N1,N2,1,2-Tetraphenylethane-1,2-Diimine and Their Derivatives

N1,N2,1,2-tetraphenylethane-1,2-diimine(1),N1,N2-bis(2-bromophenyl)-1,2diphenylethane-1,2-diimine(2) and N1,N2-bis(4-bromophenyl)-1,2-diphenylethane-1,2-diimine(3) were synthesised and studied theoretically. The bond lengths, bond angles, dihedral angles and close contact of atoms were calculated. There are variable results for each compound. Internal coordinate of the three compounds were showed that the atoms around the double bond were in R and S configuration and the angle type was dihedral in most of atoms. The molecular mechanics force field (MMFF94) energy and gradient for (1), (2) and (3) were also calculated. The results showed that the total energy for this frame were (746.902, 1223.418 and 1235.345) kcal/mol respectively and the RMS gradients were 80.761, 175.979 and 178.38 respectively. The MMFF94 minimization iteration was also calculated which equal to 455, 500 and 500 and the final energy for (1), (2) and (3) were (120.525, 153.35 and 117.306) kcal/mol respectively. Though, the molecular mechanics (MM2) minimization of (1), (2) and (3) were also calculated and the total energy were (78.4465, 85.3592 and 74.7126) kcal/mol. the results were showed the difference between the three compounds and the effect of substitution in their results, the compound (2) was gave high total energy higher than (1) and (3) because the bulky substituted Br in ortho position which near to the nitrogen of imine group can effective by steric effect and this can explain the high value of strain energy (E). High dipole/dipole value was observed in compound (2) which was also higher than (1) and (3) and the later was higher than (1) which explains the effect of substituted group and their position in the structure properties. The best minimization either use MMFF94 or MM2 were observed in compound (3) which gave lower total energy than (1) and (2). The MMFF94 minimization and MM2 minimization were indicated the steric effect of o-Br in compound (2). Keywords: Internal coordinate, Molecular mechanics, ligand

Theoretical Studies of Trans-Alkene Mycolic Acid

Theoretical studies carried on trans-alkene mycolic acid (MA) that characterize (2R,3R,17R,39S,40S,E)-3-hydroxy-39-methoxy-17,40-dimethyl-2-tetra cosyl- octapentacont-18-enoic acid (1). The stereochemistry of MA was showed that the chiral centres in C(19), C(20), C(44), C(49) and C(51) were in (S), (S), (R), (R) and (R) configurations respectively and the double bond in C(42)-C(43) was described as E-isomer. The results of conformational energy for selected (85) conformers in the acid structure were showed that the torsion angles 15(?>>"> ) were in the range (±180) and this indicate the folding of MA a way same to that present in biomolecules. Theoretical studies of torsional strain (E) of each conformer were showed that the MA has eclipsed and staggered conformation. Internal coordinate mechanics (ICM) of MA was showed that the angle type in most of atoms was dihedral. The bond lengths, bond angles, torsion angles and dihedral angles were also studied, in order to study their effect in the molecule properties and their consequence in the molecular mechanics (MM2) and optimal minimization. Thus, the MM2 properties were envisioned, the results were showed that the torsion energy and the total energy were equal to 13.3334 and 255.0187 kcal/mol respectively. High Van der Waals (VDW) interactions of this MA were observed, due to the dipole/ dipole was not computed. Further, the results of MM2 minimization for MA were showed that the torsion energy and the total energy were equal to 8.8418 and 62.9851 kcal/mol respectively. Thus, the dipole/ dipole (0.2185) of acid was detected after minimization. The results after minimization were showed a significant increase in the actual close contact of atoms. Also, the results were displayed that the carboxylic O(47) atom was close contact with H(179) atom that bonded with alkane C(49) atom in mycolic motif. Further, the molecular mechanics force field (MMFF94) energy and gradient for MA were also calculated. The results were showed that the total energy and RMS gradients were equal to 228.561 kcal/mol and 17.735 respectively. The final energy of MMFF94 minimization and minimization/ sampling were equal to 11.2963 kcal/mol and 11.1221 kcal/mol respectively, which indicated that the minimization was attended successfully. Keywords: Mycobacterium tuberculosis, Mycolic acid, Internal coordinate

Theoretical study of unusual Bis(amino) (2,4,6-tri-t-butylphenyl)borane B(NH2)2NHAr)

Theoretical study of unusual Bis(amino)(2,4,6-tri-t-butylphenyl)borane (B(NH2)2NHAr) which is formed from BCl2NHAr and an excess of liquid ammonia has been carried out.  This compound has trigonal planar boron atom with two B─NH2 bonds has a no significant change, B─N(9) and B─N(10) are 1.471 Å, 1.450 Å respectively and each longer than the B─NHAr (B─ N(7), which is equal to 1.480 Å, so the three B─N bonds are non-equivalent. The most interesting part (BN3) moiety in this compound is planar and formed an angle with the aromatic ring plane. The bond lengths, bond angles, dihedral angles and close contact of atoms were showed variable results and the conjugation was also affect the results. Internal coordinate was also calculated. Molecular mechanics MM2 properties were calculated due to high Van der Waals (VDW) interactions, some terms were not computed. MM2 minimization were calculated, the results indicated that the minimization was done successfully. Key words: Internal coordinate, molecular mechanics, unusual boron amid

On manimax theory in two Hilbert spaces

In this paper, we investigated the minimax of the bifunction J:H1(Ω)xV2→RmxRn, such that J(v1,v2)=((12a(v1,v1)−L(v1)),v2) where a(.,.) is a finite symmetric bilinear bicontinuous, coercive form on H1(Ω) and L belongs to the dual of H1(Ω)

Synthesis, Analytical and Theoretical Studies of (Z)-4-amino-3-hydroxy-2-((4-(N-(5-methylisoxazol-3-yl)Sulfamoyl)Phenyl)Diazenyl)Naphthalene-1-Sulfonic Acid

New azodye that characterize (Z)-4-amino-3-hydroxy-2-((4-(N-(5-methylisoxazol-3-yl) sulfamoyl) phenyl)diazenyl)naphthalene-1-sulfonic acid (1) was synthesized. The azodye has been characterized by IR, visible spectra and elemental (CHN) analysis. The results of visible spectra which recorded in the range (360-6540) nm were showed that the maximum wave length (λmax) of azodye was 500 nm. Analytical studies carried on the dye, the results of the solvent effect were showed high solubility in ethanol and water. But, the results of the pH effect in a range of buffer solution were gave three isopestic points. The ionization constant (pKa) and protonation constant (pKb) were calculated by using the half height method. The results were showed that the pKp1 and pKp2 of each nitrogen atom and pKa of OH-group were equal to 2.5, 4.5 and 8.5 respectively. Theoretical studies also carried on azodye (1). The actual and optimal bonds length of -N=N- was equal to 1.248 in each. Though, internal coordinate mechanics (ICM) of (1) was showed that the angle type in most of atoms was dihedral. But, the R and S configuration were observed in other atoms in the structure of azodye. The results also indicated that the torsion angles (ψ) of (1) were variable. High close contacts of atoms were observed in the structure of azodye. The molecular mechanics (MM2) properties was intended for (1), the results showed that the stretch, bend, stretch-bend, torsion, non-1,4 VDW, 1,4 VDW and the total energy were equal to 61.0809, 627.0240, -1.6517, 179.0634, 4686.8146, 33.0379 and 5585.3692 kcal/mol respectively. High VDW interactions of this molecule was observed, due to the results of dipole/dipole were not computed. Thus, the result of MM2 minimization for azodye (1) was showed high VDW interactions of this molecule higher than before the minimization, due to the result of dipole/dipole was also not computed. The high steric energy (1235.782) was affecting the results of minimization. However, the results of the molecular mechanics force field (MMFF94) energy and gradient for azodye (1) were showed that the total energy and RMS gradient were equal to 26223.422 kcal/ mol and 9113.745 respectively. Further, the results of MMFF94 minimization and MMFF94 minimization/sampling of azodye (1) were showed that the minimization was attended successfully using this method. Keywords: Internal coordinate, Molecular mechanics, Azodye

The spectrum of MEFV gene mutations and genotype-phenotype correlation in Egyptian patients with familial Mediterranean fever

Background: Familial Mediterranean fever (FMF) is an autosomal recessive disease mainly affecting subjects of the Mediterranean origin. It is an auto-inflammatory periodic disorder that is caused by mutations in the Mediterranean fever gene (MEFV) located on chromosome 16.Methods: The current study was designed to assess the prevalence and frequency of different MEFV gene mutations among 104 FMF clinically diagnosed Egyptian patients and to evaluate the change extent in the values of some biochemical markers (ESR, CRP, Fibrinogen-C, SAA and IL1) in different participants with different FMF severity scores.Results: According to allele status 28 patients (27%) were homozygous mutation carriers, 38 (36.5%) were with compound heterozygous mutations and 38 (36.5%) were identified as heterozygous for one of the studied mutations. Of the studied mutations, M694I, E148Q, V726A, M680I, and M694V accounted for 28.1%, 26.8%, 16.9%, and 11.3% of mutations respectively. The R761H and P369S mutations were rarely encountered mutations (1.4%). The clinical features with M694I were associated with more severe clinical course. There is a drastic elevation in the levels of estimated parameters as their levels were increased as long as the severity of the disease increased.Conclusions: The diagnosis of FMF cannot be performed on the basis of genetic testing or clinical criteria alone. So, we recommended the combination between clinical and molecular profiling for FMF diagnosis and scoring

Comparative Study of Nutritional Status and Dietary Habits of Children from Public and Private Primary Schools in Zagazig City, Egypt

and the students' preference of eating fried food (P-value = 0.00) were detected. In conclusion, there were statistically significant differences between the two studied groups regarding their Body Mass Index and daily food consumption

Assessment of Bacteriological Quality of Drinking Water from Various Sources in Tukarah Town, NE Libya

The aim of this study was to evaluate drinking water quality in 21 water sources categorized in three levels. Samples of water were collected from each source for bacteriological examination. The results show there was a significant difference between the three levels 1, 2, and 3 for total coliform and fecal coliform bacteria with p-values (0.026) and (0.003) respectively. Presence of total coliform and fecal coliform bacteria were not reported from level 3 and was zero MPN per 100 ml. However, the high contamination by total coliform and fecal coliform bacteria were observed in samples collected from levels 1 and 2, these were in the range of 2 to 350 MPN/100 ml, 2 to 26 MPN/100 ml respectively. On the other hand, the biochemical identification process using Phoenix identified technique for the six isolated strains as Cedecea lapagel (DW4), Citrobacter freundii (DW9), Ochrobacterum anthroi (DW10) Pseudomonas aeruginosa (S10), Stenotrophomonas maltophilia (DW4) and Streptococcus anginosus (DW2), with confidence value identities of 90%, 99%, 90%, 95%, 99% and 91%  respectively. The findings showed that water from levels 1 and 2 did not conform to the world health organization (WHO) standard in terms of suitability for drinking purpose.Keywords: drinking water quality, coliform and fecal coliform bacteria, MPN/100ml

Synthesis and Biological Activity of Three Novel Azo Dyes

The azo dyes that named, (E)-4-((2-nitrophenyl) diazenyl) benzene-1,3-diol (1), (E)-4- ((3-nitrophenyl) diazenyl) benzene-1,3-diol (2) and (E)-4-((4-nitrophenyl) diazenyl) benzene-1,3-diol (3) were synthesized and then characterized using IR, UV-visible spectrum. These results were compared with that obtained by ChemBio 3D Ultra - [Chem3D XML] Gaussian Interface and were seems to be identical. Then, the antimicrobial activity of each azo dye was carried out against two bacterial strains: Staphylococcus aureus NCTC 6571, and Escherichia coli ATCC 25922, and fungal strains of Candida albicans using Agar-well diffusion method. The results were showed that the three azo dyes were biologically active and the best reactivity was observed in (2). Though, the biological activity of (1) with NO2 group in ortho- position remained reasonable against Candida albicans. But, the effect of (1) was resisted by Staphylococcus aureus and Escherichia coli. However, the (2) and (3) with substituted NO2 group in meta- and para- positions respectively were showed better reactivity’s than (1) towered Candida albicans and Staphylococcus aureus. Further, the Gaussian interface properties and the conformational analysis of (1), (2) and (3) were intended. The results were indicated that the variations in the properties of each azo dye and their conformational energies of generated conformers can affect their biological activity afterward. Keywords: key words, Azo dyes, Staphylococcus aureus, Escherichia coli, Candida albicans, Agar-well diffusion method, Antimicrobial activit

STATISTICAL DATA ANALYSIS WHICH RESULT FROM THE BIO-DIAGNOSIS AND BIO-TREATMENT OF INJURED RATS WITH THE HYPERLIPIDEMIA AND HYPERGLYCEMIA DISEASES

ABSTRACTObjective: This study in bioinformatics aims to investigate the potential effect of Ipomoea tricolor and Sophora tomentosa on liver function enzymesactivity, serum lipid profile, oxidative stress biomarkers, and on blood glucose in high fat diet-induced hypercholesterolemia (HC) and STZ-inducedhyperglycemia (HG) in rats.Methods: Blood glucose level, liver function enzymes, alanine aminotransferases and aspartate aminotransferases, alkaline phosphatase, and lactatedehydrogenase (LDH) were determined. Besides, lipid profile including total cholesterol (TC), triacylglycerol (TG), total lipid, and high-densitylipoprotein-cholesterol was investigated. Moreover, oxidative stress biomarkers, lipid peroxide, and nitric oxide as well as non-enzymatic antioxidant,glutathione (GSH) were also examined in different therapeutic groups.Results: A significant increase in blood glucose level, liver function enzyme activities, LDH, lipid profile and oxidative stress markers, while significantdecrease in LDH-C and GSH level in HC-HG induced rats compared to control one. A marked amelioration in all biochemical parameters underinvestigation on treatment of HC-HG rats with I. tricolor and S. tomentosa with different fluctuating percentages of improvement. Histopathologicalexamination of liver and pancreas was also performed and declared HC-HG showed congestion in portal vessels and sinusoids with mild centrilobularhepatocyte degeneration, marked hepatocyte ballooning and hydropic degeneration, while HC-HG treated rats with I. tricolor and S. tomentosa showednormal lobular hepatic architecture with mild sinusoidal dilatation and congestion. On the other hand, a histological organization of pancreas of HC-HGrats showing disarrangement changes in pancreatic blood vessels and interlobular duct as well as disordered in acini. The treatment of HC-HG rats withI. tricolor and S. tomentosa showed enhancement in Langerhans cells and restore of most pancreatic tissue in comparison with standard drugs.Conclusion: The statistical results showed that each extract ameliorated high blood glucose level liver injury, HC and oxidative stress indicatingrelieving of oxidative damage associated with the complexity of HG and HC. These results demonstrated that these two plants extracts may be acandidate intelligent antioxidant, hypolipidemic, hypoglycemic, and hepatoprotective nutraceuticals which need further clinical investigation to beapplied effectively to reduce perturbation in HC associated diabetes.Keywords: Ipomoea tricolor, Sophora tomentosa, Lipid profile and liver function enzymes, Endothelial dysfunction markers, Statistics and imagerecognition, Histopathological analysis