New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydroxyl for the aryl attached position two for benzimidazole decrease the capability of interaction and give less bending and smaller docking score and there is inverse relationship between increasing hindrances around phenolic hydroxyl and DNA polymerase inhibition for these compounds
In this research work, the novel polymer base on acrylamide N-methylene lactic and glycolic acid was synthesized and its structural performances were identified by the IR, 1H NMR and 13C NMR spectroscopic investigations. The influencing factors and kinetics of polymerization, viscosity performance were studied and quantum chemical calculations were used to identify the correlation between the structure and properties. It was determined that the polymerization rate of the examined monomers in an aqueous solution, in the presence of DAA, adheres to the standard rules for radical polymerization of acrylamide monomers in solution. An investigation into the pH solution's impact on the kinetics of radical polymerization of acrylamido-N-methyle
... Show MoreA set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy
... Show MoreThe Coronavirus Disease (COVID-19) has recently emerged as a human pathogen caused by SARS-CoV-2 virus was first reported from Wuhan, China, on 31 December 2019. Upon study, it has been used molecular docking to binding affinity between COVID-19 protease enzyme and flavonoids with evaluations based on docking scores calculated by AutoDock Vina. Results showed that naringin suppressed COVID-19 protease, as it has the highest binding value than other flavonoids including quercetin, hesperetin, garcina and naringenin. An important finding in this study is that naringin with neighboring poly hydroxyl groups can serve as inhibitors of COVID-19 protease bind to the S pocket of protein, it is shown that residues His163, Glu166, Asn142, His41and
... Show MoreThe azo dye (LH) was used to synthesize a series of complexes with Fe(III), Co(II), Ru(III), and Rh(III) metal ions. The ligand (LH) was synthesized by the condensation reaction between tryptamine and 2-hydroxyquinoline. Due to the presence of effective donor atoms (-N=N- azo and OH hydroxyl groups), the ligand was subsequently refluxed with various metal ions, leading to the formation of nonelectrolytic [M:L] (1:2). These compounds were characterized using 1H and 13C-NMR, FT-IR, UV–Vis, mass spectrometry, TGA, DSC, and C.H.N. analysis, along with conductivity, magnetic susceptibility, and metal and chlorine content measurements. The results indicated that the ligand acts as a bidentate, with the complexes adopting an octahedral geometry.
... Show MoreNew heterocyclic compounds derived from 2-Morpholino-1,8-naphthyridine-4-carboxylic acid such as oxadiazolo, thiadiazolo – thione and triazolo-thione have been prepared and characterized on the basis of IR and 1H NMR spectra data. The hydrizide compound was utilized as a starting material for preparing of these compounds. The second part of this study involves the biological studies of some of these naphthyridine derivatives by using three different kinds of bacteria namely: Staphylococcus aureus, Pseudomonas aeruglnosa and Escherichia coli. The data indicated that some of these compounds have a good activity against the tested bacteria in comparison to antibiotics.
This work includes synthesis of new six membered heterocyclic rings with effective amino group using the reaction of benzylideneacetophenone (chalcone) (1) with thiourea or urea in alcoholic basic medium to form: 1,3-thiazen-2-amine (2), and 1,3-oxazin-2-amine (8) respectively. The diazotization reaction was carried out with sodium nitrite in presence of hydrochloric acid to form diazonium salts which suffered coupling reaction with naphthols and phenols in the presence of sodium hydroxide to form colored azo dyes (4-7, and 10-13). o-methylation reaction of compounds (7) and (10) yielded : 1,3-thiazin -2-yl-diazenyl (14), and 1,3-oxazin-2-yl-diazenyl (15) respectively.The new compounds were characterized using vario
... Show MoreThe aim of the present work is the synthesis of new carbohydrate derivatives containing 1,2,4-triazole from D-fructose . To obtain these derivatives, the diacetone fructose (1 ) was chosen as the starting material, which was obtained from the reaction of anhydrous fructose with dry acetone in presence of anhydrous ferric chloride. Oxidation of ( 1) with potassium permanganate in potassium hydroxide solution gave the acid ( 2). Esterification of the acid with dimethyl sulphate gave the methyl ester (3 ). Treatment of the methyl ester (3 ) with hydrazine hydrate gave the hydrazide (4 ), which is the desired Chiron. The hydrazide (4 ) was used for the preparation of 1,2,4-triazole-5-one (6 ) derivative. These compounds was synthesized by the i
... Show MoreA new compounds of 2,4-substituted-1,3- thiazole containing amines [I] and [II], Schiff bases [IV] and [V], amides [VI]-[X],esters [XI] - [XIII], thiazolidinones [XIV]-[XVIII] and 1,3-oxazepines [XIX]-[XXV] were Synthesized and characterized by melting points, FTIR spectroscopy, elemental analysis, 1HNMR,13CNMR, dept135and Mass spectroscopy. The liquid crystalline properties of the synthesized compounds were verified by using hot-stage polarizing optical microscopy (POM) and differential scanning calorimeter (DSC). The compound [I] was found to be nematic textures (N). The first series of this study [II]n display only enantiotropic nematic phase when n=1-5 while the compounds with n =6-8 display two mesophasese smectic C(SmC) and nematic ph
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