Search results for: aromatic thiourea derivatives

Authors: Lidan Wang, Shuyuan Zhao, Jianxin He

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In this paper, graphene-doped copper indium disulfide (rGO+CuInS2) composite nanofibers were fabricated via electrospinning, in situ synthesis, and carbonization, using polyvinyl pyrrolidone (PVP), copper dichloride (CuCl2), indium trichloride (InCl3), thiourea (C2H5NS) and graphene oxide nanosheets (Go) as the precursor solution for electrospinning. The average diameter of rGO+CuInS2 nanofibers were about 100 nm, and graphene nanosheets anchored with chalcopyrite CuInS2 nanocrystals 8-15 nm in diameter were overlapped and embedded, aligning along the fiber axial direction. The DSSC with a rGO+CuInS2 counter electrode exhibits a power conversion efficiency of 5.93%; better than the corresponding values for a DSSC with a CuInS2 counter electrode, and comparable to that of a reference DSSC with a Pt counter electrode. The excellent photoelectric performance of the rGO+CuInS2 counter electrode was attributed to its high specific surface area, which facilitated permeation of the liquid electrolytes, promoted electron and ion transfer and provided numerous catalytically active sites for the oxidation reaction of the electrolytic (I- /I3-).

Keywords: dye-sensitized solar cells, counter electrode, electrospinning, graphene

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Authors: Rossana Roila, Raffaella Branciari, Lorenzo Cardinali, David Ranucci

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The wild boar (Sus scrofa) population has strongly increased across Europe in the last decades, also causing severe fauna management issues. In central Italy, wild boar is the main hunted wild game species, with approximately 40,000 animals killed per year only in the Umbria region. The meat of the game is characterized by high-quality nutritional value as well as peculiar taste and aroma, largely appreciated by consumers. This type of meat and products thereof can meet the current consumers’ demand for higher quality foodstuff, not only from a nutritional and sensory point of view but also in relation to environmental sustainability, the non-use of chemicals, and animal welfare. The game meat production chain is characterized by some gaps from a hygienic point of view: the harvest process is usually conducted in a wild environment where animals can be more easily contaminated during hunting and subsequent practices. The definition and implementation of a certified and controlled supply chain could ensure quality, traceability and safety for the final consumer and therefore promote game meat products. According to European legislation in some animal species, such as bovine, the use of weak acid solutions for carcass decontamination is envisaged in order to ensure the maintenance of optimal hygienic characteristics. A preliminary study was carried out to evaluate the applicability of similar strategies to control the hygienic level of wild boar carcasses. The carcasses, harvested according to the selective method and processed into the game-handling establishment, were treated by nebulization with two different solutions: a 2% food-grade lactic acid solution and aromatic vinegar. Swab samples were performed before treatment and in different moments after-treatment of the carcasses surfaces and subsequently tested for Total Aerobic Mesophilic Load, Total Aerobic Psychrophilic Load, Enterobacteriaceae, Staphylococcus spp. and lactic acid bacteria. The results obtained for the targeted microbial populations showed a positive effect of the application of the lactic acid solution on all the populations investigated, while aromatic vinegar showed a lower effect on bacterial growth. This study could lay the foundations for the optimization of the use of a lactic acid solution to treat wild boar carcasses aiming to guarantee good hygienic level and safety of meat.

Keywords: game meat, food safety, process hygiene criteria, microbial population, microbial growth, food control

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Authors: Houda Haddad, Radhia Mejri, , Alyne Rodrigues de Araujo, Amira Zairi

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Nosocomial infections represent one of the biggest health problems nowadays. Acinetobacter baumannii is known as an opportunistic pathogen in humans, affecting people with compromised immune systems, and is becoming increasingly important as a hospital-derived infection. It is known that in recent years, more and more bacteria have become multidrug-resistant (MDR), and for this reason, the development of new drugs is a priority. However, these products must not affect the human body, and therefore, cytotoxicity studies are mandatory. In this context, antimicrobial peptides with potential antibacterial proprieties could be an alternative. In this research, we describe the synthesis and the bioactivity of dermaseptins and their derivatives against Acinetobacter baumannii. The cytotoxicity of these dermaseptins was investigated on the HEp-2 cell line by the MTT cell viability assay. Thereafter, we studied morphological alterations caused by the action of one of the active peptides on the bacterial membrane using atomic force microscopy (AFM). The cytotoxicity of dermaseptins was concentration-dependent at microgram concentrations. It was observed that all tested analogs exhibit antibacterial activity with Minimum Inhibitory Concentrations (MICs) ranging from 3.125 to 12.5 μg/mL and Minimum Bactericidal Concentrations (MBCs) ranging from 6.25 to 25 μg/mL. Microscopic images obtained by AFM revealed morphological changes on the surface of treated bacteria caused by K4S4(1-16), as well as significant surface alterations. Overall, these findings demonstrate that dermaseptins might constitute new lead structures for the development of potent antibacterial agents against Acinetobacter baumannii infections.

Keywords: dermaseptin B2, dermaseptin S4, analogs, Acinetobacter baumannii, healthcare-associated infections, antibacterial activity

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Authors: Deepika Saini, Sandeep Jain, Ajay Kumar

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The quinoline scaffold is one of the most widely studied in the discovery of derivatives with various heterocyclic moieties due to its potential antimalarial activities. In the present study, a chalcone series of quinoline derivatives clubbed with pyrazole were synthesized to evaluate their antimalarial property by in vitro schizont maturation inhibition assay against both chloroquine sensitive, 3D7 and chloroquine resistant, RKL9 strain of Plasmodium falciparum. Further, top five compounds were studied for in vivo preclinical study for antimalarial potential against P. berghei in Swiss albino mice. To understand the mechanism of synthesized analogues, they were screened computationally by molecular docking techniques. Compounds were docked into the active site of a protein receptor, Plasmodium falciparum Cysteine Protease Falcipain-2. The compounds were successfully synthesized, and structural confirmation was performed by FTIR, 1H-NMR, mass spectrometry and elemental analysis. In vitro study suggested that the compounds 5b, 5g, 5l, 5s and 5u possessed best antimalarial activity and further tested for in vivo screening. Compound 5u (CH₃ on both rings) with EC₅₀ 0.313 & 0.801 µg/ml against CQ-S & CQ-R strains of P. falciparum respectively and 78.01% suppression of parasitemia. The molecular docking studies of the compounds helped in understanding the mechanism of action against falcipain-2. The present study reveals the binding signatures of the synthesized ligands within the active site of the protein, and it explains the results from in vitro study in their EC₅₀ values and percentage parasitemia.

Keywords: antimalarial activity, chalcone, docking, quinoline

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Authors: Hanan M. Hassan, Laila Abouzeid, Lamya H. Al-Wahaibi, George S. G. Shehatou, Ali A. El-Emam

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Cancer is a major public health problem and the second leading cause of death worldwide. In 2020, cancer diagnosis and treatment have been negatively affected by the coronavirus 2019 (COVID-19) pandemic. During the quarantine, because of the limited access to healthcare and avoiding exposure to COVID-19 as a contagious disease; patients of cancer suffered deferments in follow-up and treatment regimens leading to substantial worsening of disease, death, and increased healthcare costs. Thus, this study is designed to investigate the molecular mechanisms by which adamantne derivatives attenuate hepatocllular carcinoma experimentally and theoretically. There is a close association between increased resistance to anticancer drugs and defective apoptosis that considered a causative factor for oncogenesis. Cancer cells use different molecular pathways to inhibit apoptosis, BAX and Bcl-2 proteins have essential roles in the progression or inhibition of intrinsic apoptotic pathways triggered by mitochondrial dysfunction. Therefore, their balance ratio can promote the cellular apoptotic fate. In this study, the in vitro cytotoxic effects of seven synthetic adamantyl isothiorea derivatives were evaluated against five human tumor cell lines by MTT assay. Compounds 5 and 6 showed the best results, mostly against hepatocellular carcinoma (HCC). Hence, in vivo studies were performed in male Sprague-Dawley (SD) rats in which experimental hepatocellular carcinoma was induced with thioacetamide (TAA) (200 mg/kg, i.p., twice weekly) for 16 weeks. The most promising compounds, 5 and 6, were administered to treat liver cancer rats at a dose of 10 mg/kg/day for an additional two weeks, and the effects were compared with doxorubicin (DR), the anticancer drug. Hepatocellular carcinoma was evidenced by a dramatic increase in liver indices, oxidative stress markers, and immunohistochemical studies that were accompanied by a plethora of inflammatory mediators and alterations in the apoptotic cascade. Our results showed that treatment with adamantane derivatives 5 and 6 significantly suppressed fibrosis, inflammation, and other histopathological insults resulting in the diminished formation of hepatocyte tumorigenesis. Moreover, administration of the tested compounds resulted in amelioration of EGFR protein expression, upregulation of BAX, and lessening down of Bcl-2 levels that prove their role as apoptosis inducers. Also, the docking simulations performed for adamantane showed good fit and binding to the EGFR protein through hydrogen bond formation with conservative amino acids, which gives a shred of strong evidence for its hepatoprotective effect. In most analyses, the effects of compound 6 were more comparable to DR than compound 5. Our findings suggest that adamantane derivatives 5 and 6 are shown to have cytotoxic activity against HCC in vitro and in vivo, by more than one mechanism, possibly by inhibiting the TLR4-MyD88-NF-κB pathway and targeting EGFR signaling.

Keywords: adamantane, EGFR, HCC, apoptosis

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Anamarija Mandic, Katarina Penov Gasi, Marija Sakac, Aleksandar Okljesa, Andrea Nikolic

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The present paper deals with chromatographic lipophilicity prediction of newly synthesized steroid derivatives. The prediction was achieved using in silico generated molecular descriptors and quantitative structure-retention relationship (QSRR) methodology with the artificial neural networks (ANN) approach. Chromatographic lipophilicity of the investigated compounds was expressed as retention factor value logk. For QSRR modeling, a feedforward back-propagation ANN with gradient descent learning algorithm was applied. Using the novel sum of ranking differences (SRD) method generated ANN models were ranked. The aim was to distinguish the most consistent QSRR model that can be found, and similarity or dissimilarity between the models that could be noticed. In this study, SRD was performed with average values of retention factor value logk as reference values. An excellent correlation between experimentally observed retention factor value logk and values predicted by the ANN was obtained with a correlation coefficient higher than 0.9890. Statistical results show that the established ANN models can be applied for required purpose. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation in Science and Technology).

Keywords: artificial neural networks, liquid chromatography, molecular descriptors, steroids, sum of ranking differences

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Authors: Biswaranjan D. Mohapatra, Ipsha Hota, Swarna P. Mantry, Nibedita Behera, Kumar S. K. Varadwaj

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Designing highly active and low-cost oxygen evolution (2H₂O → 4H⁺ + 4e⁻ + O₂) electrocatalyst is one of the most active areas of advanced energy research. Some precious metal-based electrocatalysts, such as IrO₂ and RuO₂, have shown excellent performance for oxygen evolution reaction (OER); however, they suffer from high-cost and low abundance which limits their applications. Recently, layered double hydroxides (LDHs), composed of layers of divalent and trivalent transition metal cations coordinated to hydroxide anions, have gathered attention as an alternative OER catalyst. However, LDHs are insulators and coupled with carbon materials for the electrocatalytic applications. Graphene covalently doped with nitrogen has been demonstrated to be an excellent electrocatalyst for energy conversion technologies such as; oxygen reduction reaction (ORR), oxygen evolution reaction (OER) & hydrogen evolution reaction (HER). However, they operate at high overpotentials, significantly above the thermodynamic standard potentials. Recently, we reported remarkably enhanced catalytic activity of benzoate or 1-pyrenebutyrate functionalized N-doped graphene towards the ORR in alkaline medium. The molecular and heteroatom co-doping on graphene is expected to tune the electronic structure of graphene. Therefore, an innovative catalyst architecture, in which LDHs are anchored on aromatic acid functionalized ‘N’ doped graphene may presumably boost the OER activity to a new benchmark. Herein, we report fabrication of Co₂Fe-LDH on aromatic acid (AA) functionalized ‘N’ doped reduced graphene oxide (NG) and studied their OER activities in alkaline medium. In the first step, a novel polyol method is applied for synthesis of AA functionalized NG, which is well dispersed in aqueous medium. In the second step, Co₂Fe LDH were grown on AA functionalized NG by co-precipitation method. The hybrid samples are abbreviated as Co₂Fe LDH/AA-NG, where AA is either Benzoic acid or 1, 3-Benzene dicarboxylic acid (BDA) or 1, 3, 5 Benzene tricarboxylic acid (BTA). The crystal structure and morphology of the samples were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM) and transmission electron microscope (TEM). These studies confirmed the growth of layered single phase LDH. The electrocatalytic OER activity of these hybrid materials was investigated by rotating disc electrode (RDE) technique on a glassy carbon electrode. The linear sweep voltammetry (LSV) on these catalyst samples were taken at 1600rpm. We observed significant OER performance enhancement in terms of onset potential and current density on Co₂Fe LDH/BTA-NG hybrid, indicating the synergic effect. This exploration of molecular functionalization effect in doped graphene and LDH system may provide an excellent platform for innovative design of OER catalysts.

Keywords: π-π functionalization, layered double hydroxide, oxygen evolution reaction, reduced graphene oxide

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Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

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Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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Authors: Nafiseh Noormohammadi, Ahmad Sobhani Najafabadi

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Hypericins (hypericin and pseudohypericin) are natural napthodianthrone derivatives produced by Hypericum perforatum (St. John’s Wort), which have many medicinal properties such as antitumor, antineoplastic, antiviral, and antidepressant activities. Production and accumulation of hypericin in the plant are influenced by both genetic and environmental conditions. Despite the existence of different high-throughput data on the plant, genetic dimensions of hypericin biosynthesis have not yet been completely understood. In this research, 21 high-quality RNA-seq data on different parts of the plant were integrated into metabolic data to reconstruct a coexpression network. Results showed that a cluster of 30 transcripts was correlated with total hypericin. The identified transcripts were divided into three main groups based on their functions, including hypericin biosynthesis genes, transporters, detoxification genes, and transcription factors (TFs). In the biosynthetic group, different isoforms of polyketide synthase (PKSs) and phenolic oxidative coupling proteins (POCPs) were identified. Phylogenetic analysis of protein sequences integrated into gene expression analysis showed that some of the POCPs seem to be very important in the biosynthetic pathway of hypericin. In the TFs group, six TFs were correlated with total hypericin. qPCR analysis of these six TFs confirmed that three of them were highly correlated. The identified genes in this research are a rich resource for further studies on the molecular breeding of H. perforatum in order to obtain varieties with high hypericin production.

Keywords: hypericin, St. John’s Wort, data mining, transcription factors, secondary metabolites

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Authors: Siddhant Sethi, Yasuharu Takashima, Shigetaka Nakamura, Kenzo Fujimoto

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Site-directed mutagenesis is a renowned technique to introduce specific mutations in the genome. To achieve site-directed mutagenesis, many chemical and enzymatic approaches have been reported in the past like disulphite induced genome editing, CRISPR-Cas9, TALEN etc. The chemical methods are invasive whereas the enzymatic approaches are time-consuming and expensive. Most of these techniques are unusable in the cellular application due to their toxicity and other limitations. Photo-chemical cytosine deamination, introduced in 2010, is one of the major technique for enzyme-free single-point mutation of cytosine to uracil in DNA and RNA, wherein, 3-cyanovinylcarbazole nucleoside (CNVK) containing oligodeoxyribonucleotide (ODN) having CNVK at -1 position to that of target cytosine is reversibly crosslinked to target DNA strand using 366 nm and then incubated at 90ºC to accommodate deamination. This technique is superior to enzymatic methods of site-directed mutagenesis but has a disadvantage that it requires the use of high temperature for the deamination step which restricts its applicability in the in vivo applications. This study has been focused on improving the technique by reducing the temperature required for deamination. Firstly, the photo-cross-linker, CNVK has been modified by replacing cyano group attached to vinyl group with methyl ester (OMeVK), amide (NH2VK), and carboxylic acid (OHVK) to observe the acceleration in the deamination of target cytosine cross-linked to vinylcarbazole derivative. Among the derivatives, OHVK has shown 2 times acceleration in deamination reaction as compared to CNVK, while the other two derivatives have shown deceleration towards deamination reaction. The trend of rate of deamination reaction follows the same order as that of hydrophilicity of the vinylcarbazole derivatives. OHVK being most hydrophilic has shown highest acceleration while OMeVK is least hydrophilic has proven to be least active for deamination. Secondly, in the related study, the counter-base of the target cytosine, guanine has been replaced by inosine, 2-aminopurine, nebularine, and 5-nitroindole having distinct hydrogen bonding patterns with target cytosine. Among the ODNs with these counter bases, ODN with inosine has shown 12 fold acceleration towards deamination of cytosine cross-linked to CNVK at physiological conditions as compared to guanosine. Whereas, when 2-aminopurine, nebularine, and 5-nitroindole were used, no deamination reaction took place. It can be concluded that inosine has potential to be used as the counter base of target cytosine for the CNVK mediated photo-cross-linking induced deamination of cytosine. The increase in rate of deamination reaction has been attributed to pattern and number of hydrogen bonding between the cytosine and counter base. One of the important factor is presence of hydrogen bond between exo-cyclic amino group of cytosine and the counter base. These results will be useful for development of more efficient technique for site-directed mutagenesis for C → U transformations in the DNA/RNA which might be used in the living system for treatment of various genetic disorders and genome engineering for making designer and non-native proteins.

Keywords: C to U transformation, DNA editing, genome engineering, ultra-fast photo-cross-linking

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Authors: Dilesh Indorkar

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The aromatic, six membered ring containing three nitrogen atoms are known as triazines. Three triazines are theoretically possible, 1,3,5-triazine, 1,2,4-triazine and 1,2,3-triazine[1]. The 1,3,5-triazines are amongst the oldest known organic compounds. Originally they were called the symmetric triazines. Usuelly abbreviated to s- or sys triazines. The numbering follows the usual convention of beginning at the hetero atom as shown for the parent compound 1,3,5-triazine (I). The triazine rings, each contain 6 pi electrons which fill three bonding molecular orbital there are also three pairs of non bonding electrons in each molecule which are responsible for basic properties of the compounds.

Keywords: s-triazine, thiazoline, isoxazoline, benzoxazine heterocyclic

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Authors: Andrei Bejan, Luminita Marin, Dalila Belei

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Phenothiazine with electron-rich nitrogen and sulfur heteroatoms has a high electron-donating ability which promotes a good conjugation and therefore low band-gap with consequences upon charge carrier mobility improving and shifting of light emission in visible domain. Moreover, its non-planar butterfly conformation inhibits molecular aggregation and thus preserves quite well the fluorescence quantum yield in solid state compared to solution. Therefore phenothiazine and its derivatives are promising hole transport materials for use in organic electronic and optoelectronic devices as light emitting diodes, photovoltaic cells, integrated circuit sensors or driving circuits for large area display devices. The objective of this paper was to obtain a series of new phenothiazine derivatives by introduction of different electron withdrawing substituents as formyl, carboxyl and cyanoacryl units in order to create a push pull system which has potential to improve the electronic and optical properties. Bromine atom was used as electrono-donor moiety to extend furthermore the existing conjugation. The understudy compounds were structural characterized by FTIR and 1H-NMR spectroscopy and single crystal X-ray diffraction. Besides, the single crystal X-ray diffraction brought information regarding the supramolecular architecture of the compounds. Photophysical properties were monitored by UV-vis and photoluminescence spectroscopy, while the electrochemical behavior was established by cyclic voltammetry. The absorption maxima of the studied compounds vary in a large range (322-455 nm), reflecting the different electronic delocalization degree, depending by the substituent nature. In a similar manner, the emission spectra reveal different color of emitted light, a red shift being evident for the groups with higher electron withdrawing ability. The emitted light is pure and saturated for the compounds containing strong withdrawing formyl or cyanoacryl units and reach the highest quantum yield of 71% for the compound containing bromine and cyanoacrilic units. Electrochemical study show reversible oxidative and reduction processes for all the compounds and a close correlation of the HOMO-LUMO band gap with substituent nature. All these findings suggest the obtained compounds as promising materials for optoelectronic devices.

Keywords: electrochemical properties, phenothiazine derivatives, photoluminescence, quantum yield

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Authors: Oluwasanmi Teniola, Abraham Adeleke, Ademola Ibitoye, Moshood Shitu

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To establish an economical and efficient process for the recovery of gold metal from refractory gold ore obtained from Esperando axis of Osun state Nigeria, the adsorption of gold (III) from aqua reqia leached solution of the ore using bagasse nanoparticles has been studied under various experimental variables using batch technique. The extraction percentage of gold (III) on the prepared bagasse nanoparticles was determined from its distribution coefficients as a function of solution pH, contact time, adsorbent, adsorbate concentrations, and temperature. The rate of adsorption of gold (III) on the prepared bagasse nanoparticles is dependent on pH, metal concentration, amount of adsorbate, stirring rate, and temperature. The adsorption data obtained fit into the Langmuir and Freundlich equations. Three different temperatures were used to determine the thermodynamic parameters of the adsorption of gold (III) on bagasse nanoparticles. The heat of adsorption was measured to be a positive value ΔHo = +51.23kJ/mol, which serves as an indication that the adsorption of gold (III) on bagasse nanoparticles is endothermic. Also, the negative value of ΔGo = -0.6205 kJ/mol at 318K shows the spontaneity of the process. As the temperature was increased, the value of ΔGo becomes more negative, indicating that an increase in temperature favors the adsorption process. With the application of optimal adsorption variables, the adsorption capacity of gold was 0.78 mg/g of the adsorbent, out of which 0.70 mg of gold was desorbed with 0.1 % thiourea solution.

Keywords: adsorption, bagasse, extraction, nanoparticles, recovery

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Authors: H. Merzouka, D. T. Talantikitea, S. Fettouchib, L. Nessarkb

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Recently New nanosized materials studies are in huge expansion worldwide. They play a fundamental role in various industrial applications thanks their unique and functional properties. Moreover, in recent years, a great effort has been made in design and control fabrication of nano-structured semiconductors such as zinc sulphide. In recent years, much attention has been accorded in doped and co-doped ZnS to improve the ZnS films quality. We present in this work preparation and characterization of ZnS and Cu doped ZnS thin films. Nanoparticles ZnS and Cu doped ZnS films are prepared by chemical bath deposition method (CBD), for various dopant concentrations. Thin films are deposed onto commercial microscope glass slides substrates. Thiourea is used as sulfide ion source, zinc acetate as zinc ion source and copper acetate as Cu ion source in alkaline bath at 90 °C. X-ray diffraction (XRD) analyses are carried out at room temperature on films and powders with a powder diffractometer, using CuK radiation. The average grain size obtained from the Debye–Scherrer’s formula is around 10 nm. Films morphology is examined by scanning electron microscopy. IR spectra of representative sample are recorded with the FTIR between 400 and 4000 cm-1. The transmittance is more than 70 % is performed with the UV–VIS spectrometer in the wavelength range 200–800 nm. This value is enhanced by Cu doping.

Keywords: Cu doped ZnS, nanostructured, thin films, CBD, XRD, FTIR

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Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

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Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: chitinases, inhibition, molecular docking, pesticides

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Authors: Ismail Celik, Gulgun Ayhan Kilcigil, Berna Guven, Zumra Kara, Arzu Onay-Besikci

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Epidermal Growth Factor Receptor is the cell-surface receptor of the ErbB (erythroblastic leukemia viral oncogene homologue receptors) family of tyrosine kinases. It plays a vital role in regulating the proliferation and differentiation of cells. However, a variety of mechanisms, such as EGFR expression, mutation, and ligand-dependent receptor dimerization, are associated with the development of various activated EGFR tumors. EGFR is highly expressed in most solid tumors, including breast, head and neck cancer, non-small cell lung cancer (NSCLC), renal, ovarian, and colon cancers. Thus, specific EGFR inhibition plays one of the key roles in cancer treatment. The compounds used in the treatment as tyrosine kinase inhibitors are known to contain the benzimidazole isosterium indole, pazopanib, and axitinibin indazole rings. In addition, benzimidazoles have been shown to exhibit protein kinase inhibitory activity in addition to their different biological activities.Based on these data, it was planned and synthesized of some oxadiazole bearing benzimidazole derivatives [N-cyclohexyl-5-((2-phenyl/substitutedphenyl-1H-benzo[d]imidazole-1-yl) methyl)-1,3,4-oxadiazole-2-amine]. EGFR kinase inhibitory efficiency of the synthesized compounds was determined by comparing them with a known kinase inhibitor erlotinib in vitro, and two of the compounds bearing phenyl (19a) and 3,4-dibenzyloxyphenyl (21a) ring exhibited significant activities.

Keywords: benzimidazole, EGFR kinase inhibitory, oxadiazole, synthesis

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Authors: Dolapop Sribudda, Ura Pancharoen

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The separation of Hg(II) from produced water by hollow fiber contactors (HFC) was investigation. This system included of two hollow fiber modules in the series connecting. The first module used for the extraction reaction and the second module for stripping reaction. Aliquat336 extractant was fed from the organic reservoirs into the shell side of the first hollow fiber module and continuous to the shell side of the second module. The organic liquid was continuously feed recirculate and back to the reservoirs. The feed solution was pumped into the lumen (tube side) of the first hollow fiber module. Simultaneously, the stripping solution was pumped in the same way in tube side of the second module. The feed and stripping solution was fed which had a counter current flow. Samples were kept in the outlet of feed and stripping solution for 1 hour and characterized concentration of Hg(II) by Inductively Couple Plasma Atomic Emission Spectroscopy (ICP-AES). Feed solution was produced water from natural gulf of Thailand. The extractant was Aliquat336 dissolved in kerosene diluent. Stripping solution used was nitric acid (HNO3) and thiourea (NH2CSNH2). The effect of carrier concentration and type of stripping solution were investigated. Results showed that the best condition were 10 % (v/v) Aliquat336 and 1.0 M NH2CSNH2. At the optimum condition, the extraction and stripping of Hg(II) were 98% and 44.2%, respectively.

Keywords: Hg(II), hollow fiber contactor, produced water, wastewater treatment

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Authors: Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender, Penny P. Govender

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The economic and environmental challenges associated with azo disperse dyes applications are due to poor aqueous solubility and low degradation tendency which stems from low chemical reactivity. Poor aqueous solubility property of this group of dyes necessitates the use of dispersing agents which increase operational costs and also release toxic chemical components into the environment, while their low degradation tendency is due to the high stability of the azo functional group (-N=N-) in their chemical structures. To address these problems, this study investigated theoretically the effects of some polar substituents on the aqueous solubility and reactivity properties of disperse yellow (DY) 119 dye with a view to theoretically develop new azo disperse dyes with improved solubility in water and higher degradation tendency in the environment using DMol³ computational code. All calculations were carried out using the Becke and Perdew version of Volsko-Wilk-Nusair (VWN-BP) level of density functional theory in conjunction with double numerical basis set containing polarization function (DNP). The aqueous solubility determination was achieved with conductor-like screening model for realistic solvation (COSMO-RS) in conjunction with known empirical solubility model, while the reactivity was predicted using frontier molecular orbital calculations. Most of the new derivatives studied showed evidence of higher aqueous solubility and degradation tendency compared to the parent dye. We conclude that these derivatives are promising alternative dyes for more economic and environmental benign dyeing practice and therefore recommend them for synthesis.

Keywords: aqueous solubility, azo disperse dye, degradation, disperse yellow 119, DMol³, reactivity

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Authors: Hallal Nouria, Kharoubi Omar

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Wormwood (Artemisia absinthium L.) is a medicinal and aromatic bitter herb, which has been used as a medicine from ancient times. It has traditionally been used as anthelmintic, choleretic, antiseptic, balsamic, depurative, digestive, diuretic, emmenagogue and in treating leukemia and sclerosis. The species was cited to be used externally as cataplasm of crushed leaves for snake and scorpion bites or decoction for wounds and sores applied locally as antiseptic and antifungal. Wormwood extract have high contents of total phenolic compounds and total flavonoids indicating that these compounds contribute to antiradical and antioxidative activity. Most of the degenerative diseases are caused by free radicals. Antioxidants are the agents responsible for scavenging free radicals. The aim of present study was to evaluate the phytochemical and in vitro antioxidant properties of Wormwood extract. DPPH assay and reducing power assay were the method adopted to study antioxidant potentials of extracts. Standard methods were used to screen preliminary phytochemistry and quantitative analysis of tannin, phenolics and flavanoids. Aqueous and alcoholic extracts were showed good antioxidant effect with IC50 ranges from 62 μg/ml for aqueous and 116μg/ml for alcoholic extracts. Phenolic compounds, tannins and flavonoids were the major phytochemicals present in both the extracts. Percentage of inhibition increased with the increased concentration of extracts. The aqueous and alcoholic extract yielded 20, 15& 3, 59 mg/g gallic acid equivalent phenolic content 2, 78 & 1,83 mg/g quercetin equivalent flavonoid and 2, 34 & 6, 40 g tannic acid equivalent tannins respectively. The aqueous and methanol extracts of the aerial parts showed a positive correlation between the total phenolic content and the antioxidant activity measured in the plant samples. The present study provides evidence that both extracts of Artemisia absinthium is a potential source of natural antioxidant.

Keywords: pharmaceutical industries, medicinal and aromatic plant, antioxidants, phenolic compounds, Artemisia absinthium

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Authors: Hamid Merzouk, Djahida Touati-Talantikite, Amina Zaabar

Abstract:

New nanosized materials are in huge expansion worldwide. They play a fundamental role in various industrial applications thanks their unique and functional properties. Moreover, in recent years, a great effort has been made to the design and control fabrication of nanostructured semiconductors such zinc sulphide. In recent years, much attention has been accorded in doped and co-doped ZnS to improve the ZnS films quality. We present in this work the preparation and characterization of ZnS and Al doped ZnS thin films. Nanoparticles ZnS and Al doped ZnS films are prepared by chemical bath deposition method (CBD), for various dopant concentrations. Thin films are deposed onto commercial microscope glass slides substrates. Thiourea is used as sulfide ion source, zinc acetate as zinc ion source and manganese acetate as manganese ion source in alkaline bath at 90 °C. X-ray diffraction (XRD) analyses are carried out at room temperature on films and powders with a powder diffractometer, using CuKα radiation. The average grain size obtained from the Debye–Scherrer’s formula is around 10 nm. Films morphology is examined by scanning electron microscopy. IR spectra of representative sample are recorded with the FTIR between 400 and 4000 cm-1.The transmittance (70 %) is performed with the UV–VIS spectrometer in the wavelength range 200–800 nm. This value is enhanced by Al doping.

Keywords: ZnS, nanostructured semiconductors, thin films, chemical bath deposition

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Authors: Rashad A. Al-Salahi, Mohamed S. Marzouk

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Aiming to the synthesis of bioactive triazoloquinazolines, a new series of 2-(methylthio)benzo [g]-[1,2,4] triazolo [1,5-a] quinazolin-5(4H)-ones was synthesized from 2-(methylthio)benzo [g]-[1,2,4] triazolo [1,5-a] quinazolin-5(4H)-one. All synthesized derivatives based on N-alkylation and chlorination of the parent compound and its salfonyl derivative. The success of the reactions was proved by NMR, IR, and HREI-MS analyses for all products.

Keywords: triazoloquinazoline, alkylation, thionation, quinazolin

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Authors: Luisa Cabezas, Karol Leal, Harold Mendoza, Fabio Trochez, Angel Lozada

Abstract:

According to the 2030 Agenda for Sustainable Development Goals (SDG) in which equal importance is given to economic, social, and environmental dimensions where the equality and dignity of each human person is placed at the center of discussion, changing the development concept for one with more responsibility with the environment. It can be found that the energy and food systems are deeply entangled, and they are transversal to the 17 proposed SDG. In this order of ideas, a research project is carried out at Unidad Central del Valle del Cauca (UCEVA) with these two systems in mind, on one hand the energy transition and, on the other hand the transformation of agri-food systems. This project it could be achieved by automation and control irrigation system of medicinal, aromatic, and condimentary plants (MACP) area within the UCEVA Agroecological Farm and located in rural area of Tulua municipality (Valle del Cauca Department, Colombia). This system have allowed to stablish a remote monitoring of MACP area, including MACP moisture measurement, and execute the required system actions. In addition, the electrical system of irrigation control system is powered by a scalable photovoltaic solar energy system based on its specifications. Thus, the developed system automates and control de irrigation system, which is energetically self-sustainable and allows to satisfy the MACP area requirements. Is important to highlight that at MACP area, several medicinal, aromatic, and condimentary plants species are preserved to become primary sources for the pharmaceutical industry and, in many occasions, the only medicines for many communities. Therefore, preserve medicinal plants area would generates medicinal security and preserve cultural heritage as these plants are part of ancestral knowledge that penetrate academic and research communities at UCEVA campus to other society sectors.

Keywords: ancestral knowledge, climate change, medicinal plants, solar energy

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Authors: Dmitry Yu. Korulkin, Raissa A. Muzychkina

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In review the generalized data about different methods of extraction, separation and purification of natural and modify anthraquinones is presented. The basic regularity of an isolation process is analyzed. Action of temperature, pH, and polarity of extragent, catalysts and other factors on an isolation process is revealed.

Keywords: anthraquinones; isolation; extraction; polarity; chromatography; precipitation; bioactivity; phytopreparation; chrysophanol; aloe-emodin; emodin; physcion.

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Authors: Fatemeh Haghiralsadat, Mohadese Hashemi, Elham Akhoundi Kharanaghi, Mojgan Yazdani, Mahboobe Sharafodini, Omid Javani

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Niosomes are colloidal particles formed from the self-assembly of non-ionic surfactants in aqueous medium resulting in closed bilayer structures. As a consequence of this hydrophilic and hydrophobic structure, niosomes have the capacity to entrap compounds of different solubilities. Niosomes are promising vehicle for drug delivery which protect sensitive drugs and improve the therapeutic index of drugs by restricting their action to target cells. Essential oils are complex mixtures of volatile compounds such as terpenoids, phenol-derived aromatic components that have been used for many biological properties including bactericidal, fungicidal, insecticidal, antioxidant, anti-tyrosinase and other medicinal properties. Encapsulation of essential oils in niosomes can be an attractive method to overcome their limitation such as volatility, easily decomposition by heat, humidity, light, or oxygen. Cuminum cyminum L. (Cumin) is an aromatic plant included in the Apiaceae family and is used to flavor foods, added to fragrances, and for medical preparations which is indigenous to Egypt, the Mediterranean region, Iran and India. The major components of the Cumin oil were reported as cuminaldehyde, γ -terpinene, β-pinene, p-cymene, p-mentha-1, 3-dien-7-al, and p-mentha-1, 4-dien-7-al which provide the antimicrobial and antioxidant activity. The aim of this work was to formulate Cumin essential oil-loaded niosomes to improve water solubility of natural product and evaluate its physico-chemical features and stability. Cumin oil was obtained through steam distillation using a clevenger-type apparatus and GC/MS was applied to identify the main components of the essential oil. Niosomes were prepared by using thin film hydration method and nanoparticles were characterized for particle size, dispersity index, zeta potential, encapsulation efficiency, in vitro release, and morphology.

Keywords: Cuminum cyminum L., Cumin, niosome, essential oil, encapsulation

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Authors: Pao-Peng Hsu, Ying-Hsiu Chen

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Historical data shows that there were high correlations among TAIEX Futures, Electronic Sector Index Futures, Finance Sector Index Futures and Taiwan Top 50 ETF. The performance under various futures is also discussed. We found that the worst portfolio is consisted of T50-ETF and T50-ETF futures and best portfolio is consisted of T50-ETF and TF. It implies that the annual return of a portfolio increases if a portfolio’s risk diversifies.

Keywords: arbitrage opportunities, ETF, futures, TAIEX

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Authors: Dalvir Kataria, Khushminder Kaur Chahal, Amit Kumar

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The carrot seed essential oil was obtained by hydrodistillation. Hexane, dichloromethane, and methanol solvents were used for extraction of carrot seed by Soxhlet extraction methods. The major and minor compounds identified in carrot seed essential oil were carotol (52.73), daucol (5.10), daucene (5.68), (E)-β-farnesene (5.40), β-cubebene (3.19), longifolenaldehyde (3.23), β-elimene (3.23), (E)-caryophyllene (1.22), β-bisabolene (2.95) etc. The chemical composition of hexane, dichloromethane, and methanol extracts was different. Carotol was the common compound present. Major compounds isolated were from the carrot seed essential oil by column chromatography. Chemical transformations of carotol (2) with mercuric acetate/sodium borohydride, dry hydrochloric acid gas, acetonitrile/sulfuric acid, selenium dioxide/t-butyl hydrogen peroxide, N-bromosuccinimide, hydrogen iodide, and phenol were carried out. The derivatives of carotol were designed to explore the significance of some structural modifications in relation to antioxidant activities. The structures of major compounds and derivatives were confirmed on the basis of FT-IR, 1HNMR and 13CNMR spectroscopy. Antioxidant activity of carrot seed essential oil, various extracts and isolated compounds were tested by in vitro models involving 2, 2-diphenyl-1-picrylhydrazyl (DPPH•), hydroxyl (OH•), nitric oxide (NO•), superoxide radical scavenging methods and ferric reducing antioxidant power assay (FRAP). Chemical transformations of major isolated compound carotol were carried out, and antioxidant activity of all compounds was undertaken. The major sesquiterpenoidcarotol isolated from carrot seed essential oil showed the highest antioxidant activity in all the methods. The methanol extract showed higher antioxidant potential as compared to carrot seed essential oil, hexane, and dichloromethane extracts.

Keywords: antioxidant, carotol, carrot, DPPH

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Authors: Said Belaaouad

Abstract:

This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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Authors: Aqsa Kanwal, Min Zhang, Faisal Sharaf, Li Chengtao

Abstract:

The globe is facing increasing challenges of plastic pollution due to single-use of plastic-based packaging material. The plastic material is continuously being dumped into the natural environment, which causes serious harm to the entire ecosystem. Polymer degradation in nature is very difficult, so the use of biodegradable polymers instead of conventional polymers can mitigate this issue. Due to the good mechanical properties and biodegradability, aliphatic-aromatic polymers are being widely commercialized. Due to the advancement in molecular biology, many studies have reported specific microbes that can effectively degrade PBAT. Aliphatic polyesters undergo hydrolytic cleavage of ester groups, so they can be easily degraded by microorganisms. In this study, we investigated the enzymatic degradation of poly (butylene adipate terephthalate) (PBAT) copolymer using lipase B from Candida Antarctica (CALB). Results of the study displayed approximately 5.16 % loss in PBAT mass after 2 days which significantly increased to approximately 15.7 % at the end of the experiment (12 days) as compared to blank. The pH of the degradation solution also displayed significant reduction and reached the minimum value of 6.85 at the end of the experiment. The structure and morphology of PBAT after degradation were characterized by FTIR, XRD, SEM, and TGA. FTIR analysis showed that after degradation many peaks become weaker and the peak at 2950 cm-1 almost disappeared after 12 days. The XRD results indicated that as the degradation time increases the intensity of diffraction peaks slightly increases as compared to the blank PBAT. TGA analysis also confirmed the successful degradation of PBAT with time. SEM micrographs further confirmed that degradation has occurred. Hence, biodegradable polymers can widely be used. The effect of PBAT biodegradation on plant growth was also studied and it was found that PBAT has no toxic effect on the growth of plants. Hence PBAT can be employed in a wide range of applications.

Keywords: aliphatic-aromatic co-polyesters, polybutylene adipate terephthalate, lipase (CALB), biodegradation, plant growth

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Authors: Yi-Chiang Huang, Hsu-Feng Lee, Yu-Chao Tseng, Wen-Yao Huang

Abstract:

Proton exchange membranes as a key component in fuel cells have been widely studying over the past few decades. As proton exchange, membranes should have some main characteristics, such as good mechanical properties, low oxidative stability and high proton conductivity. In this work, trifluoromethyl groups had been introduced on polymer backbone and phenyl side chain which can provide densely located sulfonic acid group substitution and also promotes solubility, thermal and oxidative stability. Herein, a series of novel sulfonated aromatic hydrocarbon polyelectrolytes was synthesized by polycondensation of 4,4''''-difluoro-3,3''''- bis(trifluoromethyl)-2'',3''-bis(3-(trifluoromethyl)phenyl)-1,1':4',1'':4'',1''':4''',1''''-quinquephenyl with 2'',3''',5'',6''-tetraphenyl-[1,1':4',1'': 4'',1''':4''',1''''-quinquephenyl]-4,4''''-diol and post-sulfonated was through chlorosulfonic acid to given sulfonated polymers (SFC3-X) possessing ion exchange capacities ranging from 1.93, 1.91 and 2.53 mmol/g. ¹H NMR and FT-IR spectroscopy were applied to confirm the structure and composition of sulfonated polymers. The membranes exhibited considerably dimension stability (10-27.8% in length change; 24-56.5% in thickness change) and excellent oxidative stability (weight remain higher than 97%). The mechanical properties of membranes demonstrated good tensile strength on account of the high rigidity multi-phenylated backbone. Young's modulus were ranged 0.65-0.77GPa which is much larger than that of Nafion 211 (0.10GPa). Proton conductivities of membranes ranged from 130 to 240 mS/cm at 80 °C under fully humidified which were comparable or higher than that of Nafion 211 (150 mS/cm). The morphology of membranes was investigated by transmission electron microscopy which demonstrated a clear hydrophilic/hydrophobic phase separation with spherical ionic clusters in the size range of 5-20 nm. The SFC3-1.97 single fuel cell performance demonstrates the maximum power density at 1.08W/cm², and Nafion 211 was 1.24W/cm² as a reference in this work. The result indicated that SFC3-X are good candidates for proton exchange membranes in fuel cell applications. Fuel cell of other membranes is under testing.

Keywords: fuel cells, polyelectrolyte, proton exchange membrane, sulfonated polymers

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Authors: Hyun Lim, Dong Sook Min, Han Eul Yun, Kil Tae Kim, Ya Nan Sun, Young Ho Kim, Hyun Pyo Kim

Abstract:

Matrix metalloproteinase (MMP)-13 has an important role for degrading cartilage materials under inflammatory conditions such as arthritis. Since the 70% ethanol extract of Acanthopanax koreanum inhibited MMP-13 expression in IL-1β-treated human chondrocyte cell line, SW1353, two major constituents including acanthoic acid and impressic acid were initially isolated from the same plant materials and their MMP-13 down-regulating capacity was examined. In IL-1β-treated SW1353 cells, acanthoic acid and impressic acid significantly and concentration-dependently inhibited MMP-13 expression at 10 – 100 μM and 0.5 – 10 μM, respectively. The potent one, impressic acid, was found to inhibit MMP-13 expression by blocking the phosphorylation of signal transducer and activator of transcription-1/-2 (STAT-1/-2) and activation of c-Jun and c-Fos among cellular signaling pathway involved, but did not affect the activation of mitogen-activated protein kinases (MAPKs) and nuclear transcription factor-κB (NF-κB). Further, impressic acid was also found to inhibit the expression of MMP-13 mRNA (47.7% inhibition at 10 μM), the glycosaminoglycan release (42.2% reduction at 10 μM) and proteoglycan loss in IL-1-treated rabbit cartilage explants culture. For a further study, 21 impressic acid derivatives were isolated from the same plant materials and their suppressive activities against MMP-13 expression were examined. Among the derivatives, 3α-hydroxy-lup-20(29)-en-23-oxo,28-oic acid, (20R)-3α-hydroxy-29-dimethoxylupan-23,28-dioic acid, acankoreoside F and acantrifoside A clearly down-regulated MMP-13 expression, but impressic acid being most potent. All these results suggest that impressic acid, 3α-hydroxy-lup-20(29)-en-23-oxo,28-oic acid, (20R)-3α-hydroxy-29-dimethoxylupan-23,28-dioic acid, acankoreoside F, acantrifoside A and A. koreanum may have a potential for therapeutic agents to prevent cartilage degradation possibly by inhibiting matrix protein degradation.

Keywords: acanthoic acid, Acanthopanax koreanum, cartilage, impressic acid, matrix metalloproteinase

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