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Acta Chimica Slovenica     Open Access   (Followers: 4, SJR: 0.274, CiteScore: 1)
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Acta Chimica Slovenica
Journal Prestige (SJR): 0.274
Citation Impact (citeScore): 1
Number of Followers: 4  

  This is an Open Access Journal Open Access journal
ISSN (Online) 1580-3155
Published by Slovenian Chemical Society Homepage  [1 journal]
  • DRUŠTVENE VESTI IN DRUGE AKTIVNOSTI SOCIETY NEWS, ANNOUNCEMENTS,
           ACTIVITIES

    • Authors: Stanislav Oražem
      Pages: 93 - 120
      PubDate: 2022-12-15
      Issue No: Vol. 69, No. 4 (2022)
       
  • Trideset let delovanja Šole eksperimentalne kemije na Institutu “Jožef
           Stefan”: trideset let motiviranja mladih generacij in utrjevanja poti
           naravoslovnega izobraževanja

    • Authors: Melita Tramšek, Evelin Gruden, Marko Jeran
      Pages: 95 - 97
      Abstract: Pred 30. leti, natančneje spomladi leta 1992, je bila, v okviru Odseka za anorgansko kemijo in tehnologijo Instituta “Jožef Stefan”, ustanovljena Šola eksperimentalne kemije. Zaradi razvoja znanosti in interdisciplinarnih pristopov, je njen glavni namen približevanje kemije mladim generacijam in prikazovanje njene širše uporabe v vsakdanjem življenju. Šola eksperimentalne kemije tako ustvarja pomemben most med raziskovanjem in izobraževanjem ter aktivno prispeva k popularizaciji predmetnega področja v šolah.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7868
      Issue No: Vol. 69, No. 4 (2022)
       
  • Multicomponent Synthesis of Potentially Biologically Active Heterocycles
           Containing a Phosphonate or a Phosphine Oxide Moiety

    • Authors: Nóra Popovics-Tóth, Erika Bálint
      Pages: 735 - 755
      Abstract: Several multicomponent synthetic approaches were elaborated for plenty of novel nitrogen or oxygen heterocycles containing a phosphonate or a phosphine oxide moiety. All multicomponent reactions were optimized through a model reaction in respect of the heating mode, molar ratio of the starting materials, atmosphere, catalyst, temperature, reaction time and solvent applied, and then, the extended preparation of small libraries of structurally-related compounds was performed. Most of the reactions could be considered as “green syntheses”, as they were carried out in the absence of any catalyst and/or solvent using microwave (MW) irradiation or even at ambient temperature. The scaling-up of a MW-assisted synthesis was also elaborated in a continuous flow MW system. Altogether more than 150 heterocyclic organophosphorus compounds were synthesized, among them several derivatives showed moderate or promising activity against the HL-60 cell line and Bacillus subtilis bacteria.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7648
      Issue No: Vol. 69, No. 4 (2022)
       
  • Adaptation of the Crystal Structure to the Confined Size of Mixed-oxide
           Nanoparticles

    • Authors: Darko Makovec
      Pages: 756 - 771
      Abstract: Chemical composition and crystal structure are central to defining the functional properties of materials. But when a material is prepared in the form of nanoparticles, the structure and, as a consequence, the composition will also frequently change. Understanding these changes in the crystal structure at the nanoscale is therefore essential not only for expanding fundamental knowledge, but also for designing novel nanostructures for diverse technological and medical applications. The changes can originate from two thermodynamically driven phenomena: (i) a crystal structure will adapt to the restricted size of the nanoparticles, and (ii) metastable structural polymorphs that form during the synthesis due to a lower nucleation barrier (compared to the equilibrium phase) can be stabilized at the nanoscale. The changes to the crystal structure at the nanoscale are especially pronounced for inorganic materials with a complex structure and composition, such as mixed oxides with a structure built from alternating layers of several structural blocks. In this article the complex structure of nanoparticles will be presented based on two examples of well-known and technologically important materials with layered structures: magnetic hexaferrites (BaFe12O19 and SrFe12O19) and ferroelectric Aurivillius layered-perovskite bismuth titanate (Bi4Ti3O12).
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7775
      Issue No: Vol. 69, No. 4 (2022)
       
  • Synthesis, Characterization, Anti-Glycation, and Anti-Oxidant Activities
           of Sulfanilamide Schiff Base Metal Chelates

    • Authors: Muhammad Yaqoob, Waqas Jamil, Muhammad Taha, Sorath Solangi
      Pages: 772 - 778
      Abstract: The current study reports synthesis, structure establishment, anti-glycation, and anti-oxidant activities of ligand 4-[(2-hydroxynaphthalene-1-ylmethylene)-amino]-benzenesulfonamide (L) and its coordination compounds with Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) metal ions. The analytical techniques used (UV-Vis, FT-IR, CHN/S) confirmed the bidentate nature of the ligand, coordinating via O and N atoms in 2:1 ligand-to-metal ratio. The TG/DTA anylsis displayed that these compounds are thermally stable. Furthermore, the synthesized compounds were evaluated for their anti-glycation and antioxidant potential and showed significant activities with IC50 values range 184.11–386.34 µM and 37.05–126.27 µM, respectively. The Mn (IC50 = 184.11 ± 2.11 µM), Ni (IC50 = 211.26 ± 1.46 µM), Cu (IC50 = 254.56 ± 1.16 µM), and Zn (IC50 = 276.43 ± 2.14 µM) metal complexes exhibited substantial anti-glycation activity and comparatively better activity than the standard rutin (IC50 = 294.4 ± 1.50 µM), whereas Zn complex (IC50 = 37.05 ± 1.53 μM) also showed better DPPH radical scavenging activity than the standard tert-butyl-4-hydroxyanisole (IC50 = 44.7 ± 1.21 µM).  
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7422
      Issue No: Vol. 69, No. 4 (2022)
       
  • Synthesis, Crystal Structure and Biological Activity of Two
           Triketone-Containing Quinoxalines as HPPD Inhibitors

    • Authors: Xinyu Leng, Chengguo Liu, Fei Ye
      Pages: 779 - 786
      Abstract: Two new triketone-containing quinoxaline derivatives were designed by fragment splicing strategy and synthesized using 3,4-diaminobenzoic acid and substituted cyclohexanedione as starting materials. Both compounds were characterized by IR, 1H and 13C NMR, HRMS and X-ray diffraction. 3-Hydroxy-5-methyl-2-(quinoxaline-6-carbonyl)cyclohex-2-en-1-one (6a) crystallized in the triclinic system, space group Pī, a = 7.9829(2) Å, b = 8.1462(2) Å, c = 10.7057(3) Å, α = 84.3590(10)°, β = 89.7760(10)°, γ = 87.4190(10)°, Z = 2, V = 692.12(3) Å3, F(000) = 296, Dc = 1.335 Mg/m3, m(MoKa) = 0.095 mm–1, R = 0.0683 and wR= 0.1983. 3-Hydroxy-5,5-dimethyl-2-(3-ethoxyquinoxaline-6-carbonyl)cyclohex-2-en-1-one (6b) crystallized in the monoclinic system, space group P21/c, a = 10.1554(6) Å, b = 9.6491(6) Å, c = 17.7645(10) Å, β = 90.784(2)°, Z = 4, V = 1740.59(18) Å3, F(000) = 720, Dc = 1.299 Mg/m3, m(MoKa) = 0.092 mm–1, R = 0.0462 and wR = 0.1235. Physicochemical property comparison and ADMET prediction showed that compound 6a had similar properties to the commercial herbicide mesotrione. Molecular docking results showed that the interactions between 6a and AtHPPD were similar to mesotrione. Moreover, the extended aromatic ring system and the additional alkyl form more interactions with the surrounding residues. Examination of AtHPPD inhibition and herbicidal activity showed that 6a had similar inhibition values to mesotrione and had a superior inhibitory effect on Echinochloa crus-galli.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7516
      Issue No: Vol. 69, No. 4 (2022)
       
  • Tetranuclear Copper(II) Complexes Derived from
           5-Bromo-2-((2-(2-hydroxyethylamino)ethylimino)methyl)phenol: Synthesis,
           Characterization, Crystal Structures and Catalytic Oxidation of Olefins

    • Authors: Xiao-Jun Zhao, Su-Zhen Bai, Ling-Wei Xue
      Pages: 787 - 795
      Abstract: An acetate bridged tetranuclear copper(II) complex, [Cu4L2(μ2-η1:η1-CH3COO)6(CH3OH)2] (1), and a chloride, phenolate and azide co-bridged tetranuclear copper(II) complex, [Cu4L2Cl2(μ-Cl)2(μ1,1-N3)2]2CH3OH (2), where L is the deprotonated form of the Schiff base 5-bromo-2-((2-(2-hydroxyethylamino)ethylimino)methyl)phenol (HL), have been synthesized and characterized by elemental analysis, IR and UV spectra, and single crystal X-ray diffraction. Single crystal X-ray analysis revealed that the Cu atoms in both complexes are in square pyramidal geometry. In complex 1, two [CuL] units and [Cu2(μ2-η1:η1-CH3COO)4] core are linked through two acetate ligands. In complex 2, [Cu2LCl(μ-Cl)] units are linked together by two end-on azido ligands. The Schiff base ligand coordinates to the Cu atoms through four N and O donor atoms. The molecules of both complexes are linked through hydrogen bonds to generate three dimensional networks. The catalytic property of the complexes for epoxidation reactions of some alkenes was studied using tert-butylhydroperoxide as the terminal oxidant under mild conditions in acetonitrile.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7530
      Issue No: Vol. 69, No. 4 (2022)
       
  • Evaluation of the stability of hydrocortisone sodium succinate in
           solutions for parenteral use by a validated HPLC-UV method

    • Authors: Katja Mihovec, Žane Temova Rakuša, Enikő Éva Gaál, Robert Roškar
      Pages: 796 - 802
      Abstract: This study aimed to determine the in-use stability (t95%) of hydrocortisone sodium succinate (HSS) infusion solutions and provide evidence-based guidelines on their usability.HSS infusion solutions were prepared and stored as recommended by the manufacturer and under common conditions in our hospital. The effects of HSS concentration (1 and 4 mg/mL), solvent (isotonic saline and glucose), temperature (ambient and 30°C), and light on its stability were evaluated using a validated stability-indicating HPLC-UV method.HSS degradation followed first-order kinetics. No significant difference in its stability was observed between the two evaluated concentrations, solvents and light exposure (t95% between 25 and 30 h). Elevated temperature (30°C) affected HSS stability and significantly reduced the t95% (4.6-6.3 h).HSS infusion solutions are physically and chemically stable (˂5% degradation) for at least 6 h if stored below 30°C. The in-use stability may be extended up to 24 h if stored below 24°C.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7539
      Issue No: Vol. 69, No. 4 (2022)
       
  • Use of Total Organic Carbon Analyzer in Isotherm Measurements of
           Co-Adsorption of VOCs and Water Vapor from the Air

    • Authors: Dragana Kešelj, Dragica Lazić, Zoran Petrović
      Pages: 803 - 810
      Abstract: The binary adsorption isotherms of volatile organic compounds (VOCs), and water vapor from the air have been the focus of much research in recent years. The content of adsorbed VOCs in the presence of water vapor can be determined by the volumetric or gravimetric method, in a static or dynamic mode. This study focuses on the adsorption technique in a static mode for isotherm measurement of the co-adsorption of VOCs and water vapor from the air using the gravimetric method. The content of VOCs is determined using a total organic carbon analyzer, while the amount of the adsorbed water was calculated from the difference between total adsorption (VOCs and water) and the adsorbed VOCs. This paper presents several adsorption isotherms with different VOCs (toluene, benzene, methanol, ethanol and isopropyl alcohol) and adsorbents (ZSM-5 zeolite, silica gel and Na-Form mordernite) in the presence of water vapor. The well-known adsorption isotherm models (Langmuir, extended Langmuir, Freundlich, extended Freundlich and Hill) were used to treat experimental results. The adjusted R-Squared (adj. R2)  values obtained for those non-linear models for isotherms (total adsorpton (qe,tot) as a function of equilibrium concentration of VOC (Ce) and the adsorbed VOC (qe) as a function of equilibrium concentration of VOC (Ce) are used to determine the best-fit isotherm model. The modeling results showed that the 3-parameter models could fit the data better than the 2-parameter model, with relatively higher adj. R2. Experimental results demonstrate that the presented adsorption technique can be used for isotherm measurement of the co-adsorption of VOCs and water vapor from the air.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7553
      Issue No: Vol. 69, No. 4 (2022)
       
  • Enhanced Adsorption of Methylene Blue by Chemically Modified Materials
           Derived from Phragmites australis Stems

    • Authors: Bui Thi Minh Nguyet, Nguyen Huu Nghi, Nguyen Anh Tien, Dinh Quang Khieu, Ha Danh Duc, Nguyen Van Hung
      Pages: 811 - 825
      Abstract: In this study, the biomass of Phragmites australis was chemically modified using NaOH and subsequently citric acid to produce an effective adsorbent named SA-RPB. The absorbent was characterized using XRD, SEM, BET, and FT-IR methods. The study's findings indicated that the adsorbent existed mainly as cellulose crystals, contained micropores with an average diameter of 15.97 nm, and had a large number of hydroxyl and carboxyl groups on the surface. The adsorption process of SA-RPB was evaluated through the adsorption of methylene blue (MB) dye in aqueous solution. Adsorption kinetics showed that the pseudo-second-order model well described the adsorption process. The adsorption isotherm process satisfactorily fitted with the Langmuir model with the maximum adsorption capacity of 191.49 mg/g at 303 K. These findings show that MB may be efficiently removed from aqueous solutions using the adsorbent made from the raw biomass of Phragmites australis treated with NaOH and then citric acid.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7567
      Issue No: Vol. 69, No. 4 (2022)
       
  • Assessment of the Capability of Magnetic Nanoparticles to Recover
           Neodymium Ions from Aqueous Solution

    • Authors: Ana Ambrož, Irena Ban, Thomas Luxbacher
      Pages: 826 - 836
      Abstract: Magnetic nanoparticles (MNPs) have received increasing attention for various applications due to their fast synthesis, versatile functionalization, and recyclability by the application of a magnetic field. The high surface-to-volume ratio of MNP dispersions has suggested their use as an adsorbent for the removal of heavy metal ions. We investigated the applicability of MNPs composed of a maghemite core surrounded by a silica shell functionalized with aminopropylsilane, γ-Fe2O3-NH4OH@SiO2(APTMS), for the removal of neodymium ions (Nd3+) from aqueous solution. The MNPs were characterized for their size, composition, surface functionality and charge. Despite of the promising properties of MNPs, their removal from the aqueous dispersion with an external magnet was not sufficient to reliably quantify the adsorption of Nd3+ by UV-Vis spectroscopy.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7570
      Issue No: Vol. 69, No. 4 (2022)
       
  • Ionic Liquid Supported on Magnetic Graphene Oxide as a Highly Efficient
           and Stable Catalyst for the Synthesis of Triazolopyrimidines

    • Authors: Azar Jahanbakhshi, Mahnaz Farahi, Yeganeh Aghajani
      Pages: 837 - 847
      Abstract: A novel sulfonic acid functionalized ionic liquid was prepared by anchoring 1-(propyl-3-sulfonate) vinylimidazolium hydrogen sulfate ([(CH2)3SO3HVIm]HSO4) on Fe3O4@GO. The prepared heterogeneous catalyst was characterized by XRD, FT-IR, EDX, SEM, VSM and TGA techniques. The results show that [(CH2)3SO3HVIm]HSO4 was successfully deposited on the surface of Fe3O4@GO and the prepared ionic liquid catalyst exhibited good thermal stability. The activity of the prepared catalyst was investigated in the synthesis of triazolo[1,5-a]pyrimidine derivatives by a one-pot three-component reaction of active methylene compound (malononitrile or ethyl cyanoacetate), 3-amine-1H-1,2,4-triazole and aryl aldehydes under solvent-free conditions. This catalyst could be rapidly separated by an external magnet and recycled seven times without significant loss of catalytic activity.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7593
      Issue No: Vol. 69, No. 4 (2022)
       
  • Hybrid Polymer Composite of Prussian Red Doped Polythiophene for
           Adsorptive Wastewater Treatment Application

    • Authors: Mohd Mustafa, Shabnum Bashir, Syed Kazim Moosvi, Mohd. Hanief Najar, Mubashir Hussain Masoodi, Masood Ahmad Rizvi
      Pages: 848 - 862
      Abstract: Coordination compounds as dopants to conducting polymers combine desirable properties of individual components for a synergistic effect. Prussian red (PR) a low spin iron (III) coordination compound was doped in polythiophene (PTP) matrix to explore propensity of this inorganic-organic hybrid composite material towards wastewater treatment. PR doping was observed to improve mechano, thermal, electrical, and photocatalytic attributes of pure PTP. PTP/PR composite characterization was attempted using the powder X-ray diffraction, TEM, TGA, FTIR, BET analysis and UV-Visible spectroscopy. Optimization of adsorption conditions, adsorbent regeneration, adsorption thermodynamics studies of PTP/PR were carried out using malachite green (MG) dye as a model system. Under optimized conditions 92% MG dye adsorption was observed over 20 mg PTP/PR nanocomposite in 20 minutes at pH 7. PTP/PR nanocomposite also demonstrated a complimentary performance with real wastewater samples. Thermodynamic studies indicate spontaneous process with electrostatic attraction as the predominant noncovalent interaction. This study highlights designing catalysts capable of synergistic adsorption and photocatalytic activities for effective wastewater treatment.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7601
      Issue No: Vol. 69, No. 4 (2022)
       
  • Synthesis and Biological Evaluation of Some Hydrazide-Hydrazone
           Derivatives as Anticancer Agents

    • Authors: Kadriye Akdağ, Fatih Tok, Sevgi Karakuş, Ömer Erdoğan, Özge Çevik, Bedia Koçyiğit-Kaymakçıoğlu
      Pages: 863 - 875
      Abstract: In this study, a series of hydrazide-hydrazone derivatives (3a-3u) were synthesized and evaluated for their anticancer activities against prostate cancer cell line (PC-3), breast cancer cell line (MCF-7), colon cancer cell line (HT-29) and human umbilical vein endothelial cells (HUVEC) using MTT assay. In particular, compound 3h having a pyrrole ring was found to be the most potent derivative with IC50 = 1.32, 2.99, 1.71 µM against PC-3, MCF-7, HT-29 cancer cell lines respectively using paclitaxel as a standard compound. Furthermore, compound 3h was subjected to further biological studies such as caspase-3 activity and Annexin-V assay to evaluate their inhibitory potentials. The activity results displayed that compound 3h increased caspase-3 activation and the number of cells to early apoptosis. The additional studies like pharmacokinetics, bioavailability scores and drug-likeness properties were also evaluated. The in silico pharmacokinetics predictions displayed that the bioavailability of these compounds may be high. 
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7614
      Issue No: Vol. 69, No. 4 (2022)
       
  • Preparation and Characterization of NiCoFe2O4 Nanoparticles as an
           Effective Catalyst for the Synthesis of Trisubstituted Imidazole
           Derivatives Under Solvent-free Conditions

    • Authors: Leila Hemmesi, Hossein Naeimi
      Pages: 876 - 883
      Abstract: In this study, NiCoFe2O4 nanoparticles were prepared and used as a reactive catalyst for the synthesis of trisubstituted imidazoles. The multicomponent reactions of aromatic aldehydes, benzil and ammonium acetate were carried out under solvent-free and conventional heating conditions. In this reaction, some imidazole derivatives with high purity, short reaction times and high yields were obtained. The prepared nanocatalyst was characterized by FT-IR, XRD, EDX, VSM and SEM techniques. Moreover, the organic products were identified by melting point, FT-IR and 1H NMR analyzes.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7633
      Issue No: Vol. 69, No. 4 (2022)
       
  • Cost-Effective Control of Molecular Weight in Ultrasound-Assisted Emulsion
           Polymerization of Styrene

    • Authors: Ibrahim Korkut, Fuat Erden, Salih Ozbay
      Pages: 884 - 895
      Abstract: This paper focuses on the determination of economically most feasible conditions to obtain polystyrene with various target molecular weights through ultrasound-assisted emulsion polymerization. Briefly, batch polymerizations of styrene have been performed by ultrasound-assisted emulsion polymerization process using different reaction feed compositions. Polymerization rates were calculated using the monomer conversions at various reaction times. Also, molecular weights of the synthesized polymers, as well as the Mark-Houwink constants, were determined by intrinsic viscosity and gel permeation chromatography measurements. It was found that the polydispersity index of the polymers is ranging from 1.2 to 1.5, and the viscosity average molecular weights are in between 100000-1500000 g/mol depending on the reaction conditions. Finally, model equations were also developed for response variables, and the most economical ways of reaching various target molecular weights were interpreted by response surface methodology based multi objective optimization.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7655
      Issue No: Vol. 69, No. 4 (2022)
       
  • The Paramagnetic or Spin Crossover Iron(III) Complexes Based-on
           Pentadentate Schiff Base Ligand: Crystal Structure, and Magnetic Property
           Investigation

    • Authors: Zhijie Xu, Shuo Meng, Tong Cao, Yu Xin, Mingjian Zhang, Xiaoyi Duan, Zhen Zhou, Daopeng Zhang
      Pages: 896 - 904
      Abstract: A series of bi- or mononuclear hexacoordinate iron(III) complexes, [Fe(L)][Fe(bpb)(CN)2]·CH3OH·0.5H2O (1), [Fe(L)][Co(bpb)(CN)2]·CH3OH (2) [(Fe (L))2(4,4’-bipy)](BPh4)2 (3), [Fe(L)(py)](BPh4) (4) and [Fe(L)(dmap)](BPh4) (5) (bpb = 1,2-bis(pyridine-2-carboxamido)benzenate, L = N,N’-bis(2-hydroxybenzyliden)-1,7-diamino-4-azaheptane, dmap = 4-dimethylaminopyridine), have been prepared with the pentadentate Schiff base iron(III) compound as assemble precursor and characterized by element analysis, IR and X-ray diffraction. Single crystal structural determination revealed the neutral cyanide-bridged binuclear entity for complexes 1 and 2 and the cationic di- or mononuclear structure for complexes 3–5 with the positive charge(s) balanced by BPh4– ion(s). The experimental study and theoretical simulation of the magnetic property discovered the ferromagnetic coupling between the Fe(III) ions bridged by cyanide group in complex 1 and the always high spin state of the Fe(III) ion coordinated to the Schiff base ligand in both complexes 1 and 2. The temperature dependent magnetic susceptibility investigation over complexes 3–5 showed the occurrence of the thermo-induced gradual complete spin crossover (SCO) property at about 115, 170 and 200 K, respectively.

      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7680
      Issue No: Vol. 69, No. 4 (2022)
       
  • Zinc(II) Complex Containing Oxazole Ring: Synthesis, Crystal Structure,
           Characterization, DFT Calculations, and Hirshfeld Surface Analysis

    • Authors: Karwan Omer Ali, Hikmat Ali Mohamad, Thomas Gerber, Eric Hosten
      Pages: 905 - 912
      Abstract: A new complex of Zn(II), with 5-chloro-2-methylbenzoxazole ligand (L), has been synthesized by the reaction of zinc dichloride with the ligand (L= C8H6ClNO) in ethanol solution: dichloridobis(5-chloro-2-methyl-1,3-benzoxazole)-zinc(II), C16H12Cl4N2O2Zn. The synthesized complex has been fully characterized by elemental analysis, molar conductivity, FT‑IR, UV‑Vis, and single-crystal X-ray diffraction (XRD).  The XRD analysis reveals that the complex has a 1:2 metal-to-ligand ratio. The zinc(II) complex has a distorted tetrahedral geometry with two coordinated nitrogen atoms from the ligand. Density Functional Theory (DFT) calculations were performed at the B3LYP level of theory using the LANL2DZ basis set for metal complex and the 6-31G(d) basis set for non-metal elements to determine the optimum geometry structure of the complex, and the calculated HOMO and LUMO orbital energies were presented. A natural bond orbital (NBO) analysis was carried out on the molecules to analyze the atomic charge distribution before and after the complexation of the ligand.  The Hirshfeld surface mapped over dnorm, shape index, and curvature exhibited strong H...Cl/Cl...H and H...H intermolecular interactions as the principal contributors to crystal packing.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7682
      Issue No: Vol. 69, No. 4 (2022)
       
  • Synthesis, Crystal Structures and Antibacterial Activities of
           N,N'-Ethylene-bis(3-bromosalicylaldimine) and Its Copper(II) and
           Cobalt(III) Complexes

    • Authors: Xue-Song Lin, Yong-Gang Huang, Rui-Fa Jin, Ya-Li Sang
      Pages: 913 - 919
      Abstract: A bis-Schiff base N,N'-ethylene-bis(3-bromosalicylaldimine) (H2L) was prepared from 3-bromosalicylaldehyde and ethane-1,2-diamine. With H2L as ligand, a new copper(II) complex [CuL] (1) and a new cobalt(III) complex [CoL(NCS)(DMF)] (2) were prepared and characterized by physico-chemical methods and single crystal X-ray analysis. X-ray analysis indicates that the Cu atom in complex 1 is in square planar coordination, and the Co atom in complex 2 is in octahedral coordination. The compounds were tested in vitro for their antibacterial activities on Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas fluorescens. Both complexes have effective activities on the bacteria.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7749
      Issue No: Vol. 69, No. 4 (2022)
       
  • Synthesis and In Vitro Cytotoxicity of Novel Halogenated
           Dihydropyrano[3,2-b]Chromene Derivatives

    • Authors: Salehe Sabouri, Ehsan Faghih-Mirzaei, Mehdi Abaszadeh
      Pages: 920 - 927
      Abstract: Lung and breast cancers are among the most common cancers. In the present work, initially, 6-bromo-; and 6-chloro-3-hydroxychromone compounds were prepared. In the next step, a series of 8-bromo-; and 8-chloro-dihyropyrano[3,2-b]chromene derivatives were synthesized by one-pot three component reaction of these two compounds, aromatic aldehydes, and ethyl cyanoacetate in the presence of triethylamine in EtOH at reflux conditions. The synthesized compounds were tested for their in vitro cytotoxic activity against A549 (lung cancer) and MCF-7 (breast cancer) cell lines. It was found that some compounds have high to moderate cytotoxicity, which makes them potential candidates for further studies. This study can be the basis for further studies to design and synthesis potent anticancer compounds and investigating their mechanism of action.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7754
      Issue No: Vol. 69, No. 4 (2022)
       
  • Syntheses, Crystal Structures and Xanthine Oxidase Inhibitory Activity of
           Aroylhydrazones

    • Authors: Yong-Jun Han, Xue-Yao Guo, Ling-Wei Xue
      Pages: 928 - 936
      Abstract: A series of hydrazones, (E)-N’-(4-hydroxy-3-methoxybenzylidene)-4-nitrobenzohydrazide (1), (E)-4-(dimethylamino)-N’-(4-hydroxy-3-methoxybenzylidene)benzohydrazide (2), N'-(2-hydroxy-5-methylbenzylidene)-4-nitrobenzohydrazide (3) and 2-fluoro-N’-(2-hydroxy-5-methylbenzylidene)benzohydrazide (4), were prepared and structurally characterized by elemental analysis, IR and 1H NMR spectra, and X-ray single crystal determination. The xanthine oxidase inhibitory activities of the compounds were investigated. Among the compounds, N'-(3-methoxybenzylidene)-4-nitrobenzohydrazide (1) showed the strongest activity. Docking simulations were performed to insert the compounds into the crystal structure of xanthine oxidase at the active site and to investigate the probable binding modes.
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7817
      Issue No: Vol. 69, No. 4 (2022)
       
  • In vitro assessment of antiprotozoal and antimicrobial activities of
           fractions and isolated compounds from Pallenis hierochuntica

    • Authors: Vincent Oghenerobo Imieje, Abiodun Falodun, Ahmed Awad Zaki
      Pages: 937 - 943
      Abstract: The antiprotozoal and antimicrobial properties of the extract and fractions of the whole plant of Pallenis hierochuntica were investigated against a panel of pathogenic organisms. Fractionation of the methanol extract of the whole plant of Pallenis hierochuntica using reverse-phase chromatography gave 28 fractions and led to the isolation of 2 new bisabolone hydroperoxides, 6,10 β,11-trihydroxy-bisabol-2-ene-1-one (1a), 6,10 α,11-trihydroxy-bisabol-2-ene-1-one (1b) and also 6,10 β-dihydroxy-bisabol-2,11-diene-1-one (2). They were characterised by extensive spectrometric analysis. Anti-infective investigations of the fractions revealed that 22 to 26 possessed significant antimalarial activity against the D6 and W2 strains of Plasmodium falciparum with IC50 = 7.62 – 9.91 µg/mL and 5.49 – 6.08 µg/mL, respectively, and SI>6.0 on average. Fractions 7, 16 to 24 exhibited good activity against Leishmania donovani promastigotes (IC50 = 6.71 – 18.77 µg/mL). Fractions 25 to 28 were active against T. brucei trypomastigotes, 25 being the most potent (IC50 = 4.13 µg/mL). Only 11 to 13 were active against Aspergillus fumigatus (IC50 = 13.406 µg/mL). 1a and 2 were not promising against the organisms tested. 1a and 1b were characterised for the first time. 
      PubDate: 2022-12-15
      DOI: 10.17344/acsi.2022.7762
      Issue No: Vol. 69, No. 4 (2022)
       
 
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