https://www.ajol.info/index.php/bcse/issue/feed Bulletin of the Chemical Society of Ethiopia 2024-01-25T11:46:08+00:00 Prof. B.S. Chandravanshi bscv2006@yahoo.com Open Journal Systems <p>A triannual publication of the Chemical Society of Ethiopia</p> https://www.ajol.info/index.php/bcse/article/view/263206 Simultaneous removal of methylene blue dye and waterborne pathogens from wastewater using extract of Embelia schimperi fruits 2024-01-23T07:26:42+00:00 Belete Tewabe Gebeyehu csechem@yahoo.com Minbale Gashu Tadesse csechem@yahoo.com Abebe Tedla csechem@yahoo.com <p>In this study, we report the use of <em>Embelia schimperi</em> fruits’extract to simultaneously remove methylene blue dye and pathogens from wastewater. The extract of <em>Embelia schimperi</em> fruits was characterized by Atomic force Microscopy and Fourier Transform Infra-Red spectroscopy. The adsorption properties of the crude extracts of the fruits were explored as a function of dosage, contact time, pH, initial methylene blue concentrations, and temperature. As a result, the highest removal efficiency of methylene blue was found to be 99.2% at optimum conditions. The adsorption data demonstrated that the adsorption of <em>Embelia schimperi</em> followed the Langmuir isotherm model (R<sup>2</sup> = 0.94899) and the pseudo-second-order kinetic model (R<sup>2</sup> = 0.99326). Besides, crude extracts of the fruits showed significant antibacterial properties against gram-positive and gram-negative bacteria. Agar diffusion tests confirmed that <em>Listeria monocytogenes</em> and <em>Staphylococcus aureus</em> were highly sensitive to the crude extracts of<em> Embelia schimperi</em> fruits, followed by<em> Escherichia coli</em> and <em>Salmonella typhi</em>. Thus, the findings of this study confirm the promising potential of <em>Embelia schimperi</em> fruits as a natural adsorbent used to remove methylene blue dye and pathogenic bacteria at the same time from wastewater.</p> <p><strong>KEY WORDS</strong>: <em>Embelia schimperi</em>, Adsorption, Isotherm, Kinetic, Methylene blue, Waterborne pathogens</p> <p>&nbsp;</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 281-296.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.1">https://dx.doi.org/10.4314/bcse.v38i2.1</a>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp;</p> <p>&nbsp;</p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263208 Exploring the effect of chromium doping on electronic properties, half-metallic and ferromagnetism on AlSb DMS compound through first-principles calculations 2024-01-23T07:40:31+00:00 Zakaria El Merzouki csechem@yahoo.com Elhassan Benhsin csechem@yahoo.com Mohammed Cherraj csechem@yahoo.com <p>With the aim of improving and investigating magnetocaloric insights for spintronic applications, we investigated the electronic structure of Cr-doped AlSb compounds via first-principles calculations using the KKR-CPA-DFT method. Here, we investigated the stability of alloy materials as a function of magnetic contamination. A stable semimetallic ferromagnetic phase can be obtained by introducing the Cr element into AlSb, which is inherent in nonmagnetic semiconductors. The total magnetic moment of the doped material changes from 0.1167 μB to 0.716 μB for 4% and 25% Cr, respectively. Curie temperature changed to 740 K at 25% Cr concentration.</p> <p><strong>KEY WORDS</strong>: Magnetic materials, Semiconductor, Alloys, Impurities</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 297-304.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.2">https://dx.doi.org/10.4314/bcse.v38i2.2</a>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263209 Investigation and characteristics of AZ91 magnesium metal matrix composite using the powder metallurgy process 2024-01-23T07:43:53+00:00 A. Vennimalai Rajan csechem@yahoo.com B. Radha Krishnan csechem@yahoo.com C. Mathalai Sundaram csechem@yahoo.com <p>This paper aims to investigate the mechanical and metallurgical properties of magnesium AZ91 composite. Zinc and Aluminium were selected as reinforcement particles in the Magnesium metal matrix composite. The composites 88.5%Mg-9%Al-1.5%Mn-1%Zn, 87.5%Mg-9%Al-2.5%Mn-1%Zn, 86.5%Mg-9%Al-3.5%Mn- 1%Zn, 85.5Mg-9%Al-4.5%Mn-1%Zn, 84.5%Mg-9%Al-5.5%Mn-1%Zn and 83.5%Mg-9%Al-6.5%Mn-1%Zn are prepared through powder metallurgy. The hardness and compressive tests are used to investigate the mechanical properties of the magnesium composite. The results of the mechanical properties indicate that manganese plays a vital role in improving the hardness of the AZ91 composite. The thermogravimetric analysis investigated the weight ratio % at the 400OC. The scanning electron. microscopic analysis was used to investigate the reinforcement particle's bonding level and the defects on the composite. Based on the results, the manganese plays a vital role in improving the mechanical properties of the AZ91 composite.</p> <p><strong>KEY WORDS</strong>: Magnesium, Composite, Mechanical properties, Hardness, Compressive, Corrosive behaviour</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 305-312.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.3">https://dx.doi.org/10.4314/bcse.v38i2.3</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263211 Synthesis, characterization and theoretical aspects of copper and zinc divalent ion complexes with azo dye derived from 4,5-diphenylimidazole 2024-01-23T07:47:47+00:00 Suad Taha Saad csechem@yahoo.com <p>Azo dye ligand derived from 4,5-diphenyl imidazole and 4,4-diaminodiphenylmethane was synthesized by diazomium coupling reaction. In this reaction an amine (4,4-diaminodiphenylmethane was converted to the diazonium salt and coupled with 4,5-diphenyl imidazole. The bright coloured Cu(II) and Zn(II) complexes with this ligand were synthesized by refluxing the latest with both metals chloride salts. The prepared compounds were characterized by <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, FTIR, UV-Visible, molar conductivity and atomic absorption. By the infrared data, the coordination between copper and zinc ions and the azo ligand achieved through the nitrogen of the azo group and one of the nitrogen atoms in the imidazole ring. By the molar conductivity test, the non- electrolytic nature of both complexes was also confirmed. The suggested structure for these complexes is octahedral. Using density functional theory (DFT) some theoretical data was obtained for the synthesized complexes. The obtained data include the highest occupied and the lowest unoccupied molecular orbitals energy (HOMO and LUMO), electron density, thermodynamic functions (ΔG°, ΔS°, ΔH°, ΔE°), ionization potential (IP), electron affinity (EA), electrophilicity(ὠ), &nbsp;electronegativity (En),&nbsp; chemical hardness (η) and dipole moment (μ). According to these studied parameters some properties of the two complexes were explained and discussed.</p> <p><strong>KEY WORDS</strong>: Cu(II) and Zn(II) complexes, Azo ligand, 4,5-Diphenylimidazole, 4,4-Diaminodiphenylmethane, Theoretical study</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 313-323.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.4">https://dx.doi.org/10.4314/bcse.v38i2.4</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263212 Three Co(II), Ni(II) and Cu(II) Schiff base complexes incorporating 2-[(4-{[(4-methylphenyl)sulfonothioyl]oxy}phenyl)methylene] amino}benzoic acid: Synthesis, structural, dft, biological and molecular docking investigation 2024-01-23T07:50:30+00:00 Wassila Derafa csechem@yahoo.com Nadia A.A. Elkanzi csechem@yahoo.com Ali M. Ali csechem@yahoo.com Aly Abdou csechem@yahoo.com <p>New 2-[(4-[(4-methylphenyl)sulfonothioyl)methylene]aminobenzoic acid ligand-Co(II), Ni(II), and Cu(II) complexes are synthesized and characterized in this article. Elemental analysis, mass spectroscopy, conductivity tests, magnetic susceptibility, Fourier transform infrared spectroscopy, thermogravimetric analysis, electronic absorption spectroscopy, and density functional theory calculations were used to determine the coordination mode, and geometry of the synthesized compounds. The Schiff-base ligand was shown to be mono-negatively charged and coordinate to metal ions in a bi-dentate mode through azomethine nitrogen (-CH=N-) and carboxylic Oxygen (-COOH). Density functional theory (DFT) calculations were performed in addition to the experimental data to assess the most probable structures of the complexes. In addition, the biological activities of these compounds were evaluated by <em>in vitro</em> antibacterial and antifungal assays. These novel Co(II), Ni(II), and Cu(II) compounds were shown to be active against a wide variety of microorganisms, including Gram-positive and Gram-negative bacteria, as well as fungi. Following that, molecular docking was used to analyze the complexes' interactions with bacterial proteins, validating the therapeutic potential of the metal-containing compounds.</p> <p><strong>KEY WORDS</strong>: Metal complexes, Schiff-base, DFT, Antibacterial, Antifungal, Molecular docking</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 325-346.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.5">https://dx.doi.org/10.4314/bcse.v38i2.5</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263325 Antioxidant novel activities of curcumin complexes with Mg(II), Ca(II), Cu(II), Cr(III) and Se(IV) metal ions: synthesis and spectral studies 2024-01-24T06:43:55+00:00 Samy M. El-Megharbel csechem@yahoo.com Safa H. Qahl csechem@yahoo.com Khaled Althobaiti csechem@yahoo.com Eman H. Al-Thubaiti csechem@yahoo.com Reham Z. Hamza csechem@yahoo.com <p>Curcumin (Cur) metal complexes of Mg(II), Ca(II), Cu(II), Cr(III), and Se(IV) were prepared and characterized using elemental analysis, molar conductance, IR, UV-spectra, <sup>1</sup>H NMR, SEM, TEM, and X-ray diffraction. The very low values of molar conductance confirm that Cl<sup>-</sup> ions are absent inside or outside the chelation sphere confirming their non-electrolytic nature, while for Cr(III) Cur is high compared to other curcumin complexes, confirming that Cl<sup>-</sup> ions are inside the complexation sphere. Based on IR and electronic spectra, the Cur C=O group in enol form chelated to Mg(II), Ca(II), Cu(II), Cr(III), and tetravalent metal (Se). The surface morphology of the curcumin chelates showed an increase in particle size and irregular grains shaped with an elongated morphology. Transmission electron microscopy revealed that the Cur chelates have spherical black spots like shape with a particle size of 72.21-88.75 nm, 34.89-57.33 nm, and 80.71-100 nm for Cu(II), Zn(II), and Se(IV) Cur respectively. X–ray powder diffraction patterns for Cu(II) Cur complexes showed particle size within 70-90 nm; the antioxidant activities of Cur and its metal complexes were assessed. Results showed that the Cur complexes with Cr, Mg, Ca, Cu, or Se showed potent antioxidant activities. Further studies could evaluate the potency of these complexes to elevate the antioxidant defense system and enhance body functions against degenerative diseases, such as aging, Alzheimer's disease, and viral diseases.</p> <p><strong>KEY WORDS</strong>: Curcumin, Mg/Cur, Cu/Cur, Se/Cur, Electronic spectra, Antioxidant, Oxidative stress</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 347-363.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.6">https://dx.doi.org/10.4314/bcse.v38i2.6</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263326 Ce and Fe complexes as potent antifungal agents for wallpapers 2024-01-24T06:51:27+00:00 Rania H. Taha csechem@yahoo.com Nowarah J Almutlq csechem@yahoo.com Tarek A. Seaf Elnasr csechem@yahoo.com Mutairah S. Alshammari csechem@yahoo.com Sabrein H. Mohamed csechem@yahoo.com Shaimaa M.N. Moustafa csechem@yahoo.com <p>The current research focused on the Schiff base ligand (S,E)-2-((2-hydroxy-3-methoxy- benzylidene)amino)-3-(1H-imidazol-4-yl)propanoic acid which synthesis by reacting L-histidine and 2-hydroxy-3-methoxy-benzaldehyde. Its complexes with Ce(III) and Fe(III) both in bulk and nano size were also synthesized. The ligand and its metal complexes were characterized by various physicochemical methods such as FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, electronic spectra, XRD,&nbsp;&nbsp; TGA, and SEM. The synthesized ligand and its metal complexes were screened against different fungi. It was found from the results that the cerium nano complex shows a potent antifungal activity for indoor uses as wallpapers.</p> <p><strong>KEY WORDS</strong>: Schiff base ligands, Nano complexes, Ce nano complexes, Wallpapers</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 365-383.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.7">https://dx.doi.org/10.4314/bcse.v38i2.7</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263323 Synthesis, chemical characterization, and biological investigation of naturally isolated hesperidin and its metal complexes 2024-01-24T06:33:14+00:00 Ahmed A.M. Abdelgawad csechem@yahoo.com Taha A.I. El Bassossy csechem@yahoo.com Fatma A. Ahmed csechem@yahoo.com <p>This study was conducted to investigate the ability of hesperidin (HES) to form metal-complexes (HES-M) by chelation with transition metals such iron(III), copper(II), zinc(II), and silver(I), in addition to screen the antioxidant activity (DPPH free radical scavenging and phosphomolybdenum reduction potential methods PRP), anti-Alzheimer activity [(acetylcholinesterase (AChE)] inhibition assay) and coagulant activity (prothrombin time PT assay). The results indicated that HES could form a 1:1 complex with the studied metals in methanolic solution. The complex has been synthesized and characterized by physicochemical methods. Complexing of hesperidin with metals leads to increase in the antioxidant activity by 15.4-33%. Also, the total antioxidant capacities of HES-M complexes were increased by 13.8-251%. Cu-complex revealed the most increasing antioxidant activity by 33% for DPPH scavenging activity and 251% for PRP activity. The inhibition capacity of the HES, as well as of the HES-M complexes on the enzyme AChE, was revealed that only HES-Zn complex has higher anti-Alzheimer activity (IC<sub>50 </sub>1.18 mg/mL). HES and HES-M complexes led to accelerate the clotting time by 28.9-67.3%, where HES-Zn complex was the most accelerating clotting time by 67.3%. The high increase in total antioxidant activity of hesperidin after chelating with copper (251%) opens the door for further research.</p> <p><strong>KEY WORDS</strong>: Hesperidin, Metal ions, Complexation, Antioxidant, Anti-Alzheimer, Coagulant activity</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 385-395.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.8">https://dx.doi.org/10.4314/bcse.v38i2.8</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263222 New Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) mixed-ligand complexes: stractural, DFT, biological, and molecular docking studies 2024-01-23T08:12:56+00:00 Hany M. Abd El-Lateef csechem@yahoo.com Ali M. Ali csechem@yahoo.com Mai M. Khalaf csechem@yahoo.com Aly Abdou csechem@yahoo.com <p>The primary objective of the current framework was to synthesize novel mononuclear 1:1:1 complexes involving FeLG, CoLG, NiLG, CuLG, and ZnLG, where the ligand (L) is identified as 4-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazono]methylphenyl-4-methylbenzenesulfonate, and glycine (G) serves as the co-ligand. Comprehensive characterization of the investigated complexes was achieved through various analytical techniques, including FTIR, UV-Vis spectroscopy, elemental analysis, mass spectra, magnetic susceptibility measurements, molar conductivity assessments, and thermogravimetric analysis (TGA). The determination of stoichiometry was performed employing the molar ratio technique, revealing the octahedral geometry inherent in the isolated metal complexes. Employing a density functional theory (DFT) approach, the molecular structures of the designated compounds were theoretically elevated, and quantum chemical descriptors were derived to provide a deeper insight into their electronic properties. Furthermore, the inhibitory potential of these compounds against fungal strains and pathogenic bacteria prevalent in the Arab environment was evaluated using the disc diffusion method, emphasizing their role in combating diseases affecting humans, animals, and plants. Notably, the metal complexes exhibited superior antibacterial activity, as evidenced by a higher activity index. Molecular docking investigations were conducted to ascertain the inhibitory effects of the compounds on the 1FJ4 protein, with ZnLG emerging as the compound with the highest binding affinity. These results suggest the promising candidacy of these compounds as antimicrobial agents, particularly in the context of combating bacterial and fungal infections.</p> <p><strong>KEY WORDS</strong>: Complexes, Antimicrobial, DFT, Schiff base, Molecular docking</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 397-416.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.9">https://dx.doi.org/10.4314/bcse.v38i2.9</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263224 Employing zinc oxide nanoparticle coating as a corrosion inhibitor for magnesium alloys in distinct aqueous electrolyte 2024-01-23T08:17:31+00:00 Haewon Byeon csechem@yahoo.com V. S. Sreenivasan csechem@yahoo.com Amaravadi Rama Krishna csechem@yahoo.com Charudatta P. Thosar csechem@yahoo.com Shrikant B. Randhavane csechem@yahoo.com Deepak Singh Baghel csechem@yahoo.com J. Sunil csechem@yahoo.com <p>In this investigation, zinc oxide nanoparticles were synthesised using a straightforward microwave-assisted technique. Results showed that the synthesised nanoparticles were hexagonal wurtzite ZnO-nanoparticles with a crystallite size of 6.76 nm, as determined by physio-chemical methods. It reveals, at varying magnifications, the irregularly aggregated, spherically shaped sponge-like structure. Using Fourier transform infrared spectroscopy, corresponding functional groups on ZnO surfaces have been observed. According to absorption measurements, the direct optical bandgap is around 3.29 eV. The photoluminescence spectra may be used to detect crystal defects in the ZnO lattice by looking for red emission and blue band edge emission. An investigation into the anticorrosion capabilities of zinc oxide nanoparticles was conducted, which revealed that the particles have beneficial characteristics when coated with magnesium (Mg) substrates. These materials are evaluated for corrosive resistance with and without a protective coating. Results show that coating significantly increased the protection rate under different electrolyte conditions. Compared to bare Mg plate, the charge transfer resistance R<sub>ct</sub> was increased when ZnO nanoparticles were coated.</p> <p><strong>KEY WORDS</strong>: Zinc oxide nanoparticle, Microwave irradiation, Corrosion resistance, magnesium alloy</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 417-430.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.10">https://dx.doi.org/10.4314/bcse.v38i2.10</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263228 Capturing of the copper(II) ions by several 4-aminoantipyrine Schiff bases: Synthesis, spectroscopic analysis, and decompsition of the resulted complexes into copper(II) oxide 2024-01-23T08:22:48+00:00 Samar O. Aljazzar csechem@yahoo.com <p>Here we describe the synthesis and characterization of three Schiff bases based on 4-aminoantipyrine, ligand A, ligand B, and ligand C. Ligand A was synthesized by reacting 4-aminoantipyrine with hydrazine, ligand B by reacting 4-aminoantipyrine with ethylenediamine, and ligand C by reacting 4-aminoantipyrine with benzaldehyde and hydrazine. The synthesis of the desired Schiff base derivatives was successfully achieved, as confirmed by elemental analysis, Fourier-transform infrared (FT-IR) spectroscopy, and nuclear magnetic resonance (<sup>1</sup>H and <sup>13</sup>C NMR) spectroscopy. The obtained experimental results exhibited excellent agreement with previously published data. To evaluate the reactivity of the synthesized Schiff bases in forming stable metal complexes, their reaction with copper(II) ions was examined. The results indicated that ligand A and ligand B effectively utilized the four nitrogen atoms (NNNN) from the 4-aminoantipyrine-N and azomethine-N groups to coordinate with copper(II) ions, while ligand C coordinated with the copper(II) ions using its four azomethine nitrogen atoms. Furthermore, the manufactured copper(II) complexes were subjected to thermal treatment in the air at 600 °C for 3 h, resulting in the successful generation of copper(II) oxide. Scanning electron microscopy-energy-dispersive X-ray analysis data demonstrated that the produced copper(II) oxide exhibited high purity and possessed a uniform and well-structured morphology.</p> <p><strong>KEY WORDS</strong>: Schiff bases, 4-Aminoantipyrine, Copper(II) ion, Thermal decomposition, SEM/EDX, Morphology</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 431-443.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.11">https://dx.doi.org/10.4314/bcse.v38i2.11</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263229 Fabrication of and corrosion prevention mechanisms of tin oxide (SnO2) decorated reduced graphene oxide (rGO) for anodic protection of Zn metal surfaces 2024-01-23T08:25:58+00:00 Haewon Byeon csechem@yahoo.com V. Puvana Devi csechem@yahoo.com P. Peter Anandkumar csechem@yahoo.com Ashwini Balakumar csechem@yahoo.com S. Bharathi Raja csechem@yahoo.com D. Prince Sahaya Sudherson csechem@yahoo.com J. Sunil csechem@yahoo.com <p>The hydrothermal approach was utilized to prepare SnO<sub>2</sub> and rGO-SnO<sub>2</sub> composite, and its physicochemical properties and corrosion resistance application are examined in this study. The results suggest that the SnO<sub>2</sub>, rGO-SnO<sub>2</sub> composite exhibits a well-defined and uniform morphology, with SnO<sub>2</sub> NPs homogeneously distributed and anchored on the rGO. XRD analysis confirms the crystalline tetragonal structure with 19.1 nm and 20.8 crystalline size. Further, the corrosion resistance application of the rGO-SnO<sub>2</sub> composite is evaluated through electrochemical measurements, such as potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The composite-coated substrate is subjected to NaCl electrolyte using a Zn plate. The corrosion performance is compared with that of bare Sn and rGO-SnO<sub>2</sub> counterparts to assess the synergistic effect of the composite which exhibits enhanced anticorrosion properties. The synergistic effect of Sn and rGO in the composite offers superior corrosion resistance, making it a promising material for various corrosion-prone applications. Overall, the findings contribute to developing novel and effective strategies for combating corrosion, ensuring the durability and reliability of materials in diverse industrial environments.</p> <p><strong>KEY WORDS</strong>: Sn-rGO composite, Tafel plot, Corrosion protection, Surface analysis, Synergistic effect</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 445-456.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.12">https://dx.doi.org/10.4314/bcse.v38i2.12</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263426 Efficacy of fumigant compounds from essential oil of feverfew (Chrysanthemum parthenium L.) against maize weevil (Sitophilus zeamais Mots.): Fumigant toxicity test and in-silico study 2024-01-25T11:46:08+00:00 Fekade Beshah Tessema csechem@yahoo.com Aweke Mulu Belachew csechem@yahoo.com Yilma Hunde Gonfa csechem@yahoo.com Tilahun Belayneh Asfaw csechem@yahoo.com Zelalem Gizachew Admassie csechem@yahoo.com Archana Bachheti csechem@yahoo.com Rakesh Kumar Bachheti csechem@yahoo.com Mesfin Getachew Tadesse csechem@yahoo.com <p>Post-harvest insects are among the significant problems in the agricultural sector. The most accessible tools available for managing post-harvest arthropod-pests are fumigants because of the convenience of their applications and fast action in disinfecting. This study aimed to examine the fumigant toxicity of essential oil (EO) against maize weevil and identify the specific fumigants among the major components. The EO was extracted from aerial part of <em>Chrysanthemum parthenium </em>L. using Clevenger apparatus and was tested for fumigant toxicity. GC-MS was used to determine the chemical composition of EO. The major components were identified and screened virtually using Auto dock vina 1.2. in PyRx 0.8 platform. Dm AChE PDB ID: 6XYY was used as a target for molecular docking and malathion and pirimiphusmethyl were used as a reference for comparison. From the results of binding affinities, most of the major EO components showed better fumigant activity than the reference fumigants. More specifically 1,6-dioxaspiro[4,4]non-ene, b-farensen, bornyl-tiglate, g-terpinene, <em>p</em>-cymene, bornyl-acetate, bornyl-isovalerate, terpinen-4-ol, <em>trans</em>-chrysanthenyl-acetate and a-phellandrene were found to be effective fumigants against maize weevil. The above findings suggest that the EO of the aerial part of <em>C. parthenium</em> can be a potential candidate for the development of novel natural fumigants for stored products.</p> <p><strong>KEY WORDS</strong>: Essential oil, Fumigants, Insecticides, Binding affinity, Maize weevil</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 457-472.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.13">https://dx.doi.org/10.4314/bcse.v38i2.13</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263235 Synthesis of new azo compounds based on 4-aminosalicylic acid and study anti-corrosive activity 2024-01-23T08:36:57+00:00 Nour Abd Alrazzak csechem@yahoo.com <p>New azo dyes were prepared from 4-amino-2-hydroxy-benzoic acid in two steps; the first step includes preparation the diazonium salt. Then, diazonium compound coupled with different aromatic compounds containing donating groups (orcinol, 2,6-dimethylphenol, hydroquinone, catechol, 1,2,4-triazole, 2-methyl-naphthol and 4-toluidine, respectively). The physical properties of synthesized compounds were studied like melting point and solubility. The target molecules were characterized using FTIR, NMR and CHNS techniques. The activity of the compounds <strong>1</strong>, <strong>3</strong> and<strong> 5</strong> as anticorrosion on carbon steel in 0.5 M HCl solution was studied using weight loss method at different times and two concentrations (0.003 M, 0.005 M) of inhibitors at 298 K. Compound <strong>5</strong> showed more inhibition efficiency and less weight loss at different concentration in comparison with compound <strong>1</strong> and compound <strong>3</strong>.</p> <p><strong>KEY WORDS</strong>: Azo dye, 4-Aminosalicylic acid, Diazonium salt, Anti-corrosion</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 473-479.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.14">https://dx.doi.org/10.4314/bcse.v38i2.14</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263236 Design and cytotoxic activity of thiazolidinones via one-pot, three component reaction under microwave and traditional method 2024-01-23T08:39:21+00:00 Hanan Salah csechem@yahoo.com Nadia A.A. Elkanzi csechem@yahoo.com Azhaar T. Alsaggaf csechem@yahoo.com Alaa Y. Moustafa csechem@yahoo.com Faeza Alkorbi csechem@yahoo.com Ali M. Ali csechem@yahoo.com <p>Treatment of sulfamethoxazole&nbsp;(SMZ&nbsp;) (<strong>1)</strong> with different aromatic aldehydes <strong>2a-f</strong> within few minutes (5-8 min) afforded the corresponding Schiff bases <strong>3a-f</strong> which were subjected to react with thioglycolic acid (<strong>4) </strong>under refluxing toluene/dimethlformamide (DMF) in (1:1) ratio for 12-17 h, yielded <em>N</em>-(5-methylisoxazol-3-yl)-4-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzenesulfon- amide derivatives <strong>5a-f</strong>. On the other hand, the same products <strong>5a-f</strong> were obtained when SMZ&nbsp;(<strong>1)</strong> &nbsp;was treated with a mixture of the same aromatic aldehydes <strong>2a-f</strong> and thioglycolic acid <strong>4 </strong>&nbsp;<em>via</em> one-pot, three-component reaction under microwave irradiation. The key advantages of this process were high yields 79-88%, shorter reaction times 6-11 min., easy work-up, and problems associated with toxic solvent use (cost, safety, pollution) were avoided. The structures of newly compounds were elucidated by elemental and spectral analyses. Three compounds <strong>5a</strong>, <strong>5b </strong>and <strong>5f</strong> were tested for cytotoxicity against four human cancer cell lines MCF-7, HePG2, HCT 116 and 116 PC-3. Compound <strong>5b </strong>exhibited the most potent cytotoxic properties on HePG2 and PC-3. Furthermore, it showed inhabitory effect against MCF-7 and HCT 116 cells.</p> <p><strong>KEY WORDS</strong>: Sulfamethoxazole,&nbsp;4-Thiazolidinones, Schiff bases, Multicomponent reaction, Microwave, Traditional methods and cytotoxicity</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 481-491.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.15">https://dx.doi.org/10.4314/bcse.v38i2.15</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263237 Plant protein-mediated size-controlled synthesis of magnetite nanoparticles – Studies on optical properties 2024-01-23T08:44:23+00:00 Amlan Kumar Das csechem@yahoo.com Vijendra Singh Solanki csechem@yahoo.com Apoorva Fanan csechem@yahoo.com Neha Agarwal csechem@yahoo.com Virendra Kumar Yadav csechem@yahoo.com <p>In today’s scenario nanotechnology has great importance in all scientific and non-scientific sectors. In this study, we have synthesized magnetite nanoparticles coated by the proteins available in the Datura leaf extract through a green and eco-friendly method. From the resulting spectrum obtained on Fe<sub>3</sub>O<sub>4 </sub>for different volumes of leaf extract of Datura leaf, the surface plasmon resonance seems to be varying with the volume of capping agent. The data shows that as the volume of capping agent increases the SPR value is shifted to red-end. The E<sub>g</sub> values increase with the increasing volume of capping agents. The evaluated band gap (E<sub>g</sub>) values are close to semiconductors (0-3 eV). The values indicate that the formed Fe<sub>3</sub>O<sub>4</sub> nanoparticles are marginally semiconducting. The E<sub>g</sub> values are found to be dependent upon the volume of the capping agent. The properties of nano-sized semiconductor particles depend on particle size. Here, the absorption peaks (λ<sub>max</sub>) are consistently increased giving rise to red-shift. The value of surface plasmon resonance shift confirmed that particle size is decreased.</p> <p><strong>KEY WORDS</strong>: Green synthesis, Magnetite nanoparticles (MNPs), Leaf extract, Band gap, Optical properties, Surface plasmon resonance</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 493-499.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.16">https://dx.doi.org/10.4314/bcse.v38i2.16</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263238 Preparation of nanocomposites for corrosion treatment 2024-01-23T08:49:09+00:00 Zainab Esmail Sadeq csechem@yahoo.com Noor Sabah Al-Obaidi csechem@yahoo.com Anfal Salam Al-Mahdawi csechem@yahoo.com Ahmed N. Abd csechem@yahoo.com Zaid H. Mahmoud csechem@yahoo.com Ban W. Kamal csechem@yahoo.com <p>Nano-copper oxide was prepared by utilizing photolysis method and characteristic by using FT-IR, XRD and SEM; the nano size was about 51 nm, environmental impact (pollution reduction) can be improved by using nanostructure particles in preventing corrosion, and nanocomposites have also proven to be an effective alternative to other hazardous and toxic compounds. The results of the current article indicated that the inhibition efficiency increases with increasing concentration of nano-oxide which is added to methyl orange, curcumin, the corrosion rate (CR), inhibition effectiveness were studied at different temperatures. The results showed an increase corrosion rate and a decrease in inhibition efficiency with increase temperature.</p> <p><strong>KEY WORDS</strong>: Corrosion, Inhibitors, Copper oxide, Nanocomposites</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 501-509.&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.17">https://dx.doi.org/10.4314/bcse.v38i2.17</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263239 Geometry optimization and energy parameter calculations using density-functional theory method and molecular docking of anticonvulsant therapeutic metal complexes of gabapentin 2024-01-23T08:53:28+00:00 Amnah Mohammed Alsuhaibani csechem@yahoo.com Moamen S. Refat csechem@yahoo.com Abdel Majid A. Adam csechem@yahoo.com Mohamed I. Kobeasy csechem@yahoo.com Mohamed Y. El-Sayed csechem@yahoo.com Kareem A. Asla csechem@yahoo.com <p>This work aims to give computational studies of Mn(II), Co(II), Ni(II) and Cu(II) complexes of gabapentin (Gpn), formulized as [M(Gpn)(H<sub>2</sub>O)<sub>3</sub>(Cl)].<em>n</em>H<sub>2</sub>O complexes (where <em>n</em> = 2-6), using DFT method. They were previously synthesized and characterized. DFT calculations are in good agreement with practical studies. Bond lengths of metal complexes reduced or increased rather than that of ligand due to complexation. Bond angles of complexes predict the octahedral environment around the central metal ions predicting sp<sup>3</sup>d<sup>2</sup> or d<sup>2</sup>sp<sup>3</sup>hybridization. The calculated energy parameters are negative indicating stability of metal complexes. The small energy band gap of compounds predicts the higher biological activity and high tendency of electron transfer. The comparable frequencies of theoretical and experimental IR may be attributed to different phases of measurement. The induced fit docking SP G-score of the molecular interactions of drug (Gpn) and its metal(II) complexes show that all investigated compounds have a good interaction towards sertonine receptor 5-HT2C and D2 dopamine receptor proteins. Co(II)-Gpn interacts with active site residues of sertonine receptor 5-HT2C with an excellent dock score of -7.370 kcal/mol and RMSD = 1.581 Å. On the other hand, Ni(II)-Gpn has the best dock score of -6.638 kcal/mol and RMSD = 1.995 Å with D2 dopamine receptor.</p> <p><strong>KEY WORDS</strong>: Gabapentin, Transition metals, DFT-method, molecular docking</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 511-526.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.18">https://dx.doi.org/10.4314/bcse.v38i2.18</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263242 Spectroscopic, physicochemical characterizations and photonics applications on boron subphthalocyanine chloride as organic electronics 2024-01-23T09:06:54+00:00 Arwa Alrooqi csechem@yahoo.com Amal A. Alshehri csechem@yahoo.com Zahra M. Al-Amshany csechem@yahoo.com Laila M. Al-Harbi csechem@yahoo.com Tariq A. Altalhi csechem@yahoo.com Moamen S. Refat csechem@yahoo.com A. A. Atta csechem@yahoo.com Gaber A. M. Mersal csechem@yahoo.com A. M. Hassanien csechem@yahoo.com Kareem A. Asla csechem@yahoo.com <p>This work shows the structural, thermogravimetric, optical, and electrochemical properties of boron subphthalocyanine chloride (B-subPc-Cl) as organic electronic material. The Fullprof Suite program and Rietveld analysis were used to refine and index the crystal structure of B-subPc-Cl. The thermogravimetric analysis (TGA) and the differential thermogravimetric analysis (dTG) were used to study the kinetic thermogravimetric factors using the Horowitz-Metzger's and Coats-Redfern methods. The absorption spectra of B-subPc-Cl contain two strong absorption bands (Soret-like band and Q-like band). The oscillator strength and electrical dipole strength were estimated by using a Gaussian fitting of the molar absorptivity (<em>ε<sub>molar</sub></em>) of the B-subPc-Cl. The HOMO-LUMO and the band gap of B-subPc-Cl were calculated by using cyclic voltammetry measurement. Details of the UV-Vis –NIR absorption spectra and optical band gap for B-subPc-Cl are also provided. Density-functional theory&nbsp;(DFT)&nbsp;method has been utilized to obtain geometrically optimized structure for the studied compound. The theoretical calculations agreed with the experimental results. The obtained results point out the prospects of B-subPc-Cl for the organic electronic applications.</p> <p><strong>KEY WORDS</strong>: Subphthalocyanine, Optical properties, TGA, Cyclic voltammetry, DFT method</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 527-538.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.19">https://dx.doi.org/10.4314/bcse.v38i2.19</a></p> <p>&nbsp;</p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024 https://www.ajol.info/index.php/bcse/article/view/263245 Theoretical study on glucose and methylamine Maillard reaction: formation of the Amadori rearrangement products 2024-01-23T09:12:50+00:00 Weiwei Huan csechem@yahoo.com Hongchen Du csechem@yahoo.com Rongkai Pan csechem@yahoo.com Jie Li csechem@yahoo.com Lijuan Feng csechem@yahoo.com <p>In the present study, the mechanism of Maillard reaction was investigated using density functional theory calculations. Glucose and aminomethane were used as initial reactants in this study. The calculations show that the Amadori rearrangement reaction is the rate-controlling step with a corresponding energy potential of 402 kJ/mol,the enthalpy change is 219 kJ/mol, which is an endothermic reaction and therefore energy needs to be supplied from outside if the reaction is to proceed. The calculated results are in good agreement with the previous findings and can provide insight into the reaction mechanism of the Maillard reaction. These findings will help further research and find out the correct reaction mechanism.</p> <p><strong>KEY WORDS</strong>: Food chemistry, Mechanism, Transition State, Computational chemistry</p> <p>Bull. Chem. Soc. Ethiop. <strong>2024</strong>, 38(2), 539-545.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</p> <p>DOI: <a href="https://dx.doi.org/10.4314/bcse.v38i2.20">https://dx.doi.org/10.4314/bcse.v38i2.20</a></p> 2024-01-23T00:00:00+00:00 Copyright (c) 2024