فهرست مطالب

  • Volume:3 Issue: 4, 2020
  • تاریخ انتشار: 1399/02/13
  • تعداد عناوین: 15
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  • Keyur Pandya *, Bhavesh Dave, Rajesh Patel, Piyush Desai Pages 378-390
    In this research study, we have synthesized a library of 2-substituted-1-(2-(5-((5-5-benzoyl-1H-benzo[d][1,2,3]triazole-1-yl)methyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl) acetamido)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acids from 1H-benzo[d][1,2,3] triazole-5-yl)(phenyl)methanone. The synthesized compounds were characterized using 1H NMR, 13C NMR, C,H,N elemental analysis and mass spectroscopy studies. All the compounds were investigated for their in silico ADME prediction properties, in vitro antibacterial activity against four bacterial strains, antifungal activity against two fungal strains, and antimycobacterial activity against the H37Rv. All the compounds revealed good to moderate activity against the bacterial strain. Among all the compounds, 6b and 6f showed better antimycobacterial agents compared with that of the standard drug ciprofloxacin and pyrazinamide, whereas 6a, 6b, and 6e were found to be excellent antifungal and antibacterial agent compared standard drugs clotrimazole and ciprofloxacin. The results of the in-silico analysis depicted that the synthesized compounds had excellent drug-likeness properties.
    Keywords: antibacterial, Antifungal, Antituberculosis, Benzotriazole, 4-Oxadiazoles
  • Mostafa Khajehzadeh *, Sedigheh Rahmaniasl Pages 391-407
    In this work, the complete structural, vibrational, electronic, and spectroscopic properties (1H, 13C NMR, UV–vis) and, natural bond orbital (NBO), Frontier molecular orbital (FMO) analysis of ethyl,1-methyl-4-phenylpiperidine-4-carboxylate (pethidine) and 2-(2-((2,6-dichlorophenyl)amino)phenyl)acetic acid (diclofenac) drugs were investigated in the gas and liquid phases by using the density functional theory (DFT/B3PW91) method and DGDZVP level of theory. Moreover, CIS-DGDZVP was used to calculate the energy and wavelength absorption (λmax) of electronic transitions and its nature within the pethidine and diclofenac drugs. Therefore, for further analysis of these drugs, the effects of solvents on UV-vis and NMR spectra were investigated. The results revealed that the polarity of the solvents plays a crucial role in the structure and properties of the pethidine and diclofenac drugs. The 1H and 13C NMR spectra, NBO, the amount of global hardness, softness, ionization energy, electron affinity energy, the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), Frontier molecular orbitals analysis, hybridization, zero-point energy (ZPE), total energy (ET), Dipole Moment (m), polarizability (α), MEP, bond lengths, bond angles, and electro negativity were calculated in the gas and liquid phases. 3D-plots of the molecular electrostatic potential (MESP) for the studied compounds were investigated and analyzed to assess the distribution of electronic density of orbitals and nucleophilic sites of the selected molecules. The results of the spectra showed that the solvents had greater effects on pethidine. Nevertheless, as for CH3OH solvent, the zero-point energy equals to 0.344085, the total energy equal to 226.673 kcal/mol and dipole moment equal to 2.520 a.u were produced.
    Keywords: Pethidine, Diclofenac, UV–vis, NMR, FT–IR, Solvent effect, NBO, HOMO, LUMO, Electro negativity, Electrophilicity index, Chemical potential
  • Marzieh Miranzadeh, Fahime Afshari, Behnoosh Khataei, MohammadZaman Kassaee * Pages 408-421

    As (III) regularly requires oxidation to As (V), before it can be removed from water. Here, we reported photocatalytic removal of As (III) as well as adsorption of As (III) and As (V) using a novel, porous magnetic Ag/TiO2/Fe3O4@GO nanocomposite which was characterized via FT-IR, XRD, SEM, and TEM. A mathematical model (the central composite design) was used to estimate the relationship between the observed adsorption and our set of variables including initial concentration of arsenic ions, adsorbent dosage, pH, and the contact time. An optimum adsorption capacity of about 91% was observed for As (III) using 20 mg adsorbent with 24 ppm initial concentration of As (III), at pH = 5, within 90 min, and room temperature. Likewise, an optimum adsorption capacity of about 87% was observed for As (V) using 11 mg adsorbent with 17 ppm initial concentration of As (V), at pH = 3, within 30 min, and room temperature. The electrostatic factors between surface charge of nanocomposite and arsenic species were used to explain adsorption behavior of As (III) and As (V) at different conditions. The Langmuir isotherm equations best interpreted the nature of adsorption of As (III) and A (V). It was found during phocatalytic process maximum R% was about 63% for As (III) using 40 mg photocatalyst.

    Keywords: ARSENIC, Adsorption, photocatalyst, Magnetic nanocomposite, Ag Nanoparticles
  • Mohammad Sajjadnejad *, Hooman Karimi Abadeh Pages 422-431
    In this work, sol-gel process was chosen to produce a photocatalytic film to degrade methylene blue. To study the structural and morphological properties, a base sol of TTIP, I-PrOH, and DEA were created. Then, with addition of 45 g/L PEG 2000, 30 g/L TiO2, and 15 g/L PEG 2000+30 g/L TiO2, three other additional sols were produced. The results of the thermogravimetry and differntial thermal analysis indicated that a calcination temperature of 550 °C is sufficient to calcinate all four layers formed in four sols. Structural X-ray studies showed that, calcination temperature is dependent of the composition. The results of this study revealed that, substrate will have an effect on the photocatalytic behavior. It was concluded that the rough sand blasted surface because of creating more film islands that enhances photocatalytic behavior is a better substrate surface condition. Degradation of Mb showed that as a result of more TiO2 corporation in the film produced by the fourth sol, the fourth sol is superior in terms of photocatalytic behavior. Also it was found that, degradation of Mb is dependent on the initial concentration; and the higher initial concentration, the lower is the efficiency.
    Keywords: Sol-Gel, TiO2, photocatalytic properties, Dip coating, Methylene blue
  • Sina Shekarsaraee *, Khadijeh Kazemi Pages 432-441
    In this study, experimental tie-line data analysis was conducted for the ternary system (water+phosphoric acid+1-pentanol) at 278.2 K and 288.2 K and atmospheric pressure. The compositions of equilibrium phases were determined using the acid-base and the Karl Fisher titration methods and mass balance calculations. Reliability of the experimental data was investigated using the Othmer–Tobias and Hand equations. The UNIQUAC thermodynamic model was applied for correlation of the equilibrium tie-line points. The experimental tie-lines were satisfactorily regressed using the thermodynamic model (%rmsd=2.48). Distribution coefficients and separation factors were determined over the biphasic area. Separation factors were greater than one in all the investigated feeds at the studied temperatures that guarantees the successful separation process. The Kamlet-Taft parameters were applied for the LSER modeling of the obtained distribution coefficients and separation factors. The effect of temperature on extraction process was investigated by adding a modification term in Kamlet-Taft equation. The ternary system revealed good fittings with the modified LSER model. The results showed that, the temperature decrement had positive effect on the extraction ability of the 1-pentanol for separating phosphoric acid from aqueous solution.
    Keywords: Phosphoric acid, Liquid-liquid equilibrium, Thermodynamic model, LSER approach
  • Khalifa Bogarrasa *, Moussa Khlifa Pages 442-453

    Azeotropic fluids are considered to be a beneficial discovery used in various operations involving mechanical performance of machines. It is the thermodynamic property of the fluids to absorb heat and dissipate it. For instance, the addition of alcohols in water may increase the performance of these fluids. The objective of this work was to conduct a comparative study on heat pipe performance with different working fluids. The working fluids chosen for the study were water and pure ethanol. The concentrations of ethanol in water differed between 25% and 95%. The material of heat pipes was copper with a sintered wicks structure. The experimental results revealed that, the evaporator temperature for water was lower than that of the ethanol and its mixture at high heating input. However, the heat transported by the heat pipes of water was considerably greater than that of the heat pipes of ethanol and binary fluids as working fluids.

    Keywords: Heat Pipe, Wick structure, Working fluids, Sintered Wicks, Azeotropic fluids
  • Matin Sadat Saneei Mousavi *, Faranak Manteghi, Mohammadreza Kolahdouz Pages 454-461

    In this study, ionic polymer metal composite was fabricated using the optimized chemical electroless plating (CEP) method. Bath ultra-sonication was employed to deposit the platinum ions on the nafion sheet which decreased the time of deposition from 24 h to 3 h. Morphology of the fabricated ionic polymer metal composite (IPMC) was characterized using the atomic force microscopy (AFM) and field emission scanning electron microscopy (FESEM). A smooth platinum layer with the thickness of about 1 µm was deposited on the nafion sheet after one step deposition. Strain analysis also revealed high quality electrode deposition on the nafion sheet. Inductively coupled plasma (ICP) spectroscopy was utilized to measure the quantitative deposition of Pt ions on the nafion sheet through sonication process. 97.4% of the Pt ions in the solution were deposited on the nafion using the optimized CEP process. Voltage-angle and force-voltage characterizations were also employed to assess the actuation application of the fabricated IPMC.

    Keywords: Ionic polymer metal composite (IPMC), Electroless plating method, Actuating application
  • Mehdi Nabati *, Vida Bodaghi Namileh Pages 462-472

    The present research study discusses discovery of the novel drugs based on Zonisamide (FDA-approved drug) to treat the autism disease. We designed novel compounds by changing the pyrazole ring of the molecular structure with its isosteric rings. The main goal of the present study is evaluation of isosterism effect on Zonisamide compound. The studied pyrazole isosters are isothiazole, [c] azaphosphole, [d] azaphosphole, oxaphosphole, thiaphosphole and diphosphole. First, all designed molecular structures were optimized using density functional theory (DFT) computational method by B3LYP/6-311++G(d,p) basis set of theory. All the computations were performed in isolated form at room temperature. Then, making complex of all optimized molecular structures with A-type potassium voltage gated subfamily d member 2 (Kv 4.2) was studied. The ligand-receptor complexes energy data showed all designed molecules except (1H-indazol-3-yl)methanesulfonamide interct with channel weakly. The residues Phe 75, Asp 86, Phe 84, and Phe 74 played main role in making complex with (1H-indazol-3-yl)methanesulfonamide. However, the ADME and biological properties of the designed molecules were carried out using swissADME and FAF-Drugs4 web tools. Based on the ligand-channel complexes docking data and biochemical properties of the compounds, the pyrazole pentet ring is a suitable isostere for isoxazole ring in Zonisamide.

    Keywords: autism, Drug design, Molecular docking, Molecular Simulation, potassium channel, Zonisamide
  • Qadeer Ul Hassan, Adil Munir *, Asad Bashir, Farhan Ali, Rana Muhammad Shahid Pages 473-484
    In this study, mitigation of Cu(II) from aqueous solutions was evaluated using the sandal Santalum Album as biosorbent. The removal capacity of the Cu(II) was studied in batch experiments including such as initial metal concentration (25-400 mg/L), biosorbent dose (0.05-0.2 g), effects of contact time (0-1440 min), kinetics and pre-treatment of the biosorbent. The maximum removal of Cu(II) was obtained at the optimum pH of 5. The maximum equilibrium uptake for Cu(II) was  Ba(OH)2-SA(248.8 mg/g-1) at 400 ppm. Kinetics studies explained that, mitigation of the Cu(II) was very fast from 0 to 120 min and achieved equilibrium at 240 min. The equilibrium was well explained by Frendlich isotherm. Kinetics was well fitted to pseudo second order equation with high R2 values.
    Keywords: Sandal Santalum album, Biosorption, Mitigation, Frendlich isotherm
  • Babatunde Temitope Ogunyemi *, Dayo Felix Latona, Abraham Abiodun Ayinde, Isaiah Ajibade Adejoro Pages 485-492
    In this work, the potential of corrosion inhibition of four chloroquine derivatives; N4-(7-Chloroquinolin-8-ol-4-yl)-N1,N1-diethylpentane-1,4 diamine (M2), N4-(7-Chloroquinolin-8-amino-4-yl)-N1,N1-diethylpentane-1,4 diamine (M3) and N4-(5-bromo-7-Chloroquinolin-8-amino-4-yl)-N1,N1-diethylpentane-1,4-diamine (M4) were investigated. Their chemical descriptors which include molecular volume, softness, chemical hardness, electronegativity, fraction (ΔN) and electrophilicity index (ω) dipole moments, surface of the molecule, and electronic parameters which include the EHOMO (the highest occupied molecular orbital of energy); ELUMO (lowest unoccupied molecular orbitals of energy) and energy gap (ELUMO-EHOMO) were calculated using the DFT/B3LYP/6-311 G approach. The results revealed an established correlation between the electronic structures and the quantum parameters of the studied molecules together with their inhibition efficiency toward corrosion process. Also chloroquine derivatives with –NH3 substituent: M3 and M4 were predicted to have enhanced inhibition efficiency.
    Keywords: corrosion, chloroquine, Density functional theory, Inhibition Efficiency
  • Mohammad Sajjadnejad *, Seyed Mohammad Saleh Haghshenas, Vahid Tavakoli Targhi, Hossein Ghafarian Zahmatkesh, Mohammad Naeimi Pages 493-509

    Water and energy are the most important topics on the environment and sustainable energy development agenda. The social and economic health of the modern world depends on sustainable supply of both energy and water. Many areas worldwide suffering from fresh water shortage are becoming increasingly dependent on purification as a highly reliable and non-conventional source of fresh water. Therefore, purification market has greatly expanded in recent decades and expected to continue in the coming years. The integration of renewable energy resources in purification and water purification has become increasingly attractive. This is justified by the fact that areas of fresh water shortages have plenty of solar energy and these technologies can be used due to their low operating and maintenance costs. This review paper discusses the systems that can be used to harness renewable energy sources including, solar collectors, solar ponds, photovoltaics, wind energy and geothermal energy and finally a discussion and conclusion about some distinguished features of each process. Merging of these renewable energy sources with conventional sources has led to optimize the performance of purification plant, less maintenance requirement and reduction in overall cost. It was found that, to choose the best renewable energy source for a purification plant in a particular area, important determinative factors should be considered such as water salinity, area remoteness, plant size, technical infrastructure of the plant, capacity factor, energy consumption and capital cost of the equipment.

    Keywords: Purification, Solar collectors, Solar ponds, Photovoltaics, Wind Energy, Geothermal Energy
  • Apparav Wale, Smita Mule, Atul Dhage, Khudbudin Mulani, Surendra Ponrathnam, Nayaku Chavan * Pages 510-523
    In the present study, seven different series of thermotropic liquid crystalline polyesters (TLCPs) containing unsaturated fumaroyl chloride and flexible sebacoyl chloride were synthesized using the interfacial polymerization methodology. Homopolyesters prepared with saturated flexible spacer such as sebacoyl chloride were mesomorphic whereas homopolyesters synthesized using unsaturated aliphatic spacer such as fumaroyl chloride that was non-mesomorphic. Aromatic diad and triad based mesogenic diols were selected as rigid moiety for liquid crystalline phase formation. Within each series, copolyesters were synthesized by varying relative mole ratio of the above two aliphatic diacid chlorides. Most of the liquid crystalline polyesters showed solubility in phenol:tetrachloroethane (60:40) at 40 ᵒC.
    Keywords: Unsaturated polyesters, Flexible, rigid, Liquid crystalline, Thermotropic
  • Abdulsalam Hamil *, Khalifa Mosbah Khalifa, Arabya Abdelsalam Almutaleb, Mariam Qasim Nouradean Pages 524-533
    In this study, the transition metal chelates of Mn(II), Ni(II) and Cu(II) with Schiff base were synthesized and characterized. The elemental analysis data showed that, the isolated chelates are in 1:1 [M:L] ratio. The molar conductance values revealed that the chelates are none electrolyte in nature. The results of magnetic moment measurements demonstrated that, the chelates of Mn(II) and Cu(II) have unpaired electrons and chelates of Ni(II) is diamagnetic. The infrared spectral data displayed the main coordination sites of (2E, 3E)-3-((2-aminophenyl)imino)butan-2-one oxime towards Mn(II), Ni(II) and Cu(II) ions. The electronic spectrum results of the Schiff base ligand and its chelates suggest that the Mn(II) and Cu(II) chelates have octahedral structure and Ni(II) chelate is square planar.
    Keywords: Schiff base, Chelates, (2E, 3E)-3-((2-amino phenyl) imino) butane-2-one oxime
  • Farzaneh Mahmoudi *, Saeed Farhadi, Michal Dusek, Morgane Poupon Pages 534-541
    In this work, pyridine 4-carbaldehye semicarbazone Schiff base ligand (HL) was synthesized with condention of pyridine 4-carbaldehyde and semicarbazide hydrochloride in reflux method. The HL was characterized using the CHN elemental analysis, FT-IR, UV-Vis, and 1H NMR spectroscopy. The single crystals of HL prepared and used for the X-ray crystallography. Single-crystal X-ray diffraction revealed that, HL crystallized in a triclinic system with the space group P-1. The FT-IR spectra and X-ray crystallography results suggested that the HL ligand is in keto form.
    Keywords: Semicarbazone, Schiff base ligand, crystal structure, Spectroscopy
  • Unesco Chakma, Ajoy Kumer *, Kamal Bikash Chakma, Md. Tawhidul Islam, Debashis Howlader Pages 542-550
    Electronic band structures, the total density of state, partial density of state and optical properties were investigated using first principle method for Ag2BiO3 via Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0). The band gap was found to be 0.490 eV which is supported for good semiconductor. The density of state and partial density of state were simulated for evaluating the nature of 5s, 4d for Ag, 6s, 4f, 5d, 6p for Bi and 2s, 2p for oxygen atom for Ag2BiO3 orbital travelling from the maximum valance band to minimum conduction band to explain the transition of electron due to hybridization. The optical properties including, absorption, reflection, refractive index, conductivity, dielectric function and loss function were calculated which can account for the superior absorption of the visible light. The key point of this research study was to determine the activity on electronics structure and optical properties for Fe doped by 12%. Regarding the band gap and optical properties, Ag2Bi0.88Fe0.12O3 can give more conductivity compared with that than of the Ag2BiO3,showing as a superconductor.
    Keywords: Electronic structure, Band gap, Density of states, Optical properties