Advanced Journal of Chemistry-Section A

Journal Information
ISSN / EISSN : 2645-7768 / 2645-5676
Published by: Sami Publishing Company (10.33945)
Total articles ≅ 94
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, Vida Bodaghi-Namileh
Advanced Journal of Chemistry-Section A, Volume 3, pp 462-472; https://doi.org/10.33945/sami/ajca.2020.4.8

Abstract:
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.
Keyur Pandya, Bhavesh Dave, Rajesh Patel,
Advanced Journal of Chemistry-Section A, Volume 3, pp 378-390; https://doi.org/10.33945/sami/ajca.2020.4.1

Abstract:
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.
Khalifa Bogarrasa,
Advanced Journal of Chemistry-Section A, Volume 3, pp 442-453; https://doi.org/10.33945/sami/ajca.2020.4.6

Abstract:
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.
Unesco Chakma, Ajoy Kumer, Kamal Bikash Chakma, Tawhidul Islam, Debashis Howlader
Advanced Journal of Chemistry-Section A, Volume 3, pp 542-550; https://doi.org/10.33945/sami/ajca.2020.4.15

Abstract:
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.
, Seyed Mohammad Saleh Haghshenas, Vahid Tavakoli Targhi, Hossein Ghafarian Zahmatkesh, Mohammad Naeimi
Advanced Journal of Chemistry-Section A, Volume 3, pp 493-509; https://doi.org/10.33945/sami/ajca.2020.4.11

Abstract:
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.
, Dayo Felix Latona, Abraham Abiodun Ayinde, Isaiah Ajibade Adejoro
Advanced Journal of Chemistry-Section A, Volume 3, pp 485-492; https://doi.org/10.33945/sami/ajca.2020.4.10

Abstract:
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.
Apparav Wale, Smita Mule, Atul Dhage, Khudbudin Mulani, Surendra Ponrathnam,
Advanced Journal of Chemistry-Section A, Volume 3, pp 510-523; https://doi.org/10.33945/sami/ajca.2020.4.12

Abstract:
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.
Abdulsalam Hamil, Khalifa Mosbah Khalifa, Arabya Abdelsalam Almutaleb, Mariam Qasim Nouradean
Advanced Journal of Chemistry-Section A, Volume 3, pp 524-533; https://doi.org/10.33945/sami/ajca.2020.4.13

Abstract:
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.
, Hooman Karimi Abadeh
Advanced Journal of Chemistry-Section A, Volume 3, pp 422-431; https://doi.org/10.33945/sami/ajca.2020.4.4

Abstract:
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.
, , Michal Dusek, Morgane Poupon
Advanced Journal of Chemistry-Section A, Volume 3, pp 534-541; https://doi.org/10.33945/sami/ajca.2020.4.14

Abstract:
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.
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