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      • KCI등재

        DFT and experimental study on adsorption of dyes on activated carbon prepared from apple leaves

        Abdel-Aziz Mohamed Helmy,El-Ashtoukhy Elsayed Zakaria,Bassyouni Mohamed,Al-Hossainy Ahmed Farouk,Fawzy Eman M.,Abdel-Hamid Shereen M. S.,Zoromba Mohamed Shafick 한국탄소학회 2021 Carbon Letters Vol.31 No.5

        This work reports utilization of apple leaves as a source of activated carbon. Activated carbon from apple leaves is prepared by two diferent methods, thermal activation where AC1 is obtained and chemical activation using H3PO4 and ZnCl2 where AC2 and AC3 are obtained, respectively. XRD analysis revealed that all types of prepared ACs have a semi-crystalline nature with a mean crystallite size of 13, 21.02, and 39.47 nm for AC1, AC2, and AC3, respectively. To identify the most suitable desorption temperature, the exothermic behavior was discovered for the three types of ACs by DSC. The exothermic onset temperatures are 340 °C, 200 °C, 400 °C, or AC1, AC2, and AC3, respectively. The point of zero charge for the three types of ACs is 8.6, 7.3, and 2.5 for AC1, AC2, and AC3, respectively. The BET surface area analysis data demonstrated that mesoporous structure was developed in AC1 and AC2, while a microporous structure was developed in AC3. Quantum chemical calculations for ACs is carried out using Density Functional Theory (DFT). Application of the prepared ACs in adsorption of basic dye C.I. base blue 47 is studied. The maximum removal efciency was 65.1%, 96% and 99% for AC1, AC2, and AC3, respectively under the infuence of diferent operating aspects. Adsorption data are modeled by Langmuir, Freundlich, and Temkin isotherms. The data revealed that adsorption of basic dye C.I. base blue 47 on AC1 follows Langmuir isotherm and adsorption on AC2 and AC3 follows Freundlich isotherm.

      • KCI등재

        Fabrication, characterization, TD-DFT, optical and electrical properties of poly (aniline-co-para nitroaniline)/ZrO2 composite for solar cell applications

        Alaa Attar,Rima D. Alharthy,Mohammed Zwawi,Mohammed Algarni,Faisal Albatati,Mohamed Bassyouni,Mohamed Helmy Abdel-Aziz,Mohamed Shafick Zoromba,A.F. Al-Hossainy 한국공업화학회 2022 Journal of Industrial and Engineering Chemistry Vol.109 No.-

        A novel ZrO2-(aniline (AN) and p-nitroaniline (PNAn)) copolymer hybrid nanocomposite [An + PNAn/ZrO2]NC as a powder was synthesized and prepared as a thin film using the Sol-Gel spin coating tool. Optical energy bandgaps calculated by Tauc’s equation are 2.307 eV and 1.711 eV for the[An + PNAn]BD as a blend and [An + PNAn/ZrO2]NC films, respectively. Whereas the bandgaps calculatedby DFT (DMol3) are 2.396 eV and 1.696 eV for the [An + PNAn]BD and [An + PNAn/ZrO2]NC films, respectively. The blend and hybrid nanocomposite films exhibit non-ohmic current-voltage (I–V) behavior. Atlow temperatures, the conduction mechanism in [An + PNAn]BD is Schottky emission, but the Poole–Frenkel effect is prominent in ZrO2-doped films at high temperatures. The simulated values for the opticalproperties produced by CATSTEP in DFT are in good agreement with the experimental results. The photovoltaicbehavior of the solar cell was investigated. The fill factor ranged from 18.59 to 51.82 %, and thepower conversion efficiency ranged from 4.275 to 7.125 % at illumination intensities of 60 and 240 mW/cm2, respectively. The computed negative values of EHOMO and ELUMO energies revealed the product stabilityas isolated molecules matrix. The values of the optical energy gap indicate that the products are insemiconductors range.

      • KCI등재

        Synthesis, Pharmacological Activity Evaluation and Molecular Modeling of New Polynuclear Heterocyclic Compounds Containing Benzimidazole Derivatives

        Fatma A. Bassyouni,Tamer S. Saleh,Mahmoud M. ElHefnawi,Sherein I. Abd El-Moez,Waled M. El-Senousy,Mohamed E. Abdel-Rehim 대한약학회 2012 Archives of Pharmacal Research Vol.35 No.12

        Novel heterocyclic compounds containing benzimidazole derivatives were synthesized from 2-(1Hbenzimidazol-2-yl) acetonitrile (1) and arylhydrazononitrile derivative 2 was obtained via coupling of 1 with 4-methyl phenyldiazonium salt, which was then reacted with hydroxylamine hydrochloride to give amidooxime derivative 3. This product was cyclized into the corresponding oxadiazole derivative 4 upon reflux in acetic anhydride. Compound 4 was refluxed in DMF in the presence of triethylamine to give the corresponding 5-(1H-benzimidazol-2-yl)-2-p-tolyl-2H-1,2,3-triazol-4-amine 6. Treatment of compound 6 with ethyl chloroformate afforded 2,6-dihydro-2-(4-methylphenyl)-1,2,3-triazolo[4'',5''-4',5']pyrimido[1,6-a]benzimidazole-5(4H)-one (8). 1,2-bis(2-cyanomethyl-1H-benzimidazol-1-yl)ethane-1,2-dione (10) was synthesized via the condensation reaction of 2-(1H-benzimidazol-2-yl) acetonitrile (1) and diethyloxalate. The reactivity of compound 10 towards some diamine reagents was studied. The in vitro antimicrobial activity of the synthesized compounds was investigated against several pathogenic bacterial strains such as Escherichia coli O157, Salmonella typhimurium, E. coli O119, S. paratyphi, Pseudomonas aeruginosa, Staphylococcus aureus, Listeria monocytogenes and Bacillus cereus. The results of MIC revealed that compounds 12a-c showed the most effective antimicrobial activity against tested strains. On the other hand, compounds 12a, b exhibited high activity against rotavirus Wa strain while compounds 12b, c exhibited high activity against adenovirus type 7. In silico target prediction, docking and validation of the compounds 12a-c were performed. The dialkylglycine decarboxylase bacterial enzyme was predicted as a potential bacterial target receptor using pharmacophorebased correspondence with previous leads; giving the highest normalized scores and a high correlation docking score with mean inhibition concentrations. A novel binding mechanism was predicted after docking using the MOE software and its validation.

      • KCI등재

        Changing in the Epidemiology of Tinea Capitis among School Children in Egypt

        ( Rasha H. Bassyouni,),( Naglaa A. El-sherbiny ),( Talal A. Abd El Raheem ),( Basma H. Mohammed ) 대한피부과학회 2017 Annals of Dermatology Vol.29 No.1

        Background: Tinea capitis remains a prevalent health problem among school-aged children. Objective: To estimate the prevalence of tinea capitis among primary school students, in Fayoum, Egypt with identification of etiological agents in both public and private primary schools. Methods: A cross-sectional study was conducted in twelve primary schools. The students were selected from different grades with a total number of 12,128 students. Hair and scalp were clinically examined for any lesions that may suspect tinea capitis and mycological samples were collected for direct microscopy and culture. Results: The prevalence of tinea capitis in the study group was 0.4% and higher in public than private schools (73.5% versus 26.5% respectively). Boys were more affected than girls with boy to girls` ratio 5:1. Intrafamily history of infection was present in 40.8% of tested group while 51% showed low social standard profile. Mycological culture revealed that Microsporum canis was the predominant isolated organism followed by M. audouinii (52% and 36% respectively). Conclusion: M. canis is replacing Trichophyton violaceum as an etiology for tinea capitis in Egypt with lower prevalence rate than reported previously. (Ann Dermatol 29(1) 13∼19, 2017)

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