Orbital: The Electronic Journal of Chemistry 2022-04-08T20:54:20+00:00 Adilson Beatriz Open Journal Systems <p><strong>ISSN 1984-6428 (online)</strong></p> <p style="text-align: justify;"><strong>Orbital:&nbsp;</strong>The Electronic Journal of Chemistry (eISSN 1984-6428) - is a peer-reviewed online journal published by the Institute of Chemistry of the Universidade Federal de Mato Grosso do Sul, Brazil. Original contributions (in English) are welcome, which focus on all areas of Chemistry and their interfaces with Pharmacy, Biology, and Physics. The journal has an international editorial team of experts, ensuring high standards for the texts published.&nbsp;<strong>Neither authors nor readers have to pay fees</strong>.&nbsp;<em>Orbital is covered by: </em><a href="" target="_blank" rel="noopener">Chemical Abstract (CAS)</a>; <a href="" target="_blank" rel="noopener">SciFinder</a>; <a href="" target="_blank" rel="noopener">Scopus</a>; <a href="" target="_blank" rel="noopener">Web of Science</a>; <a href="" target="_blank" rel="noopener">Cengage Learning;</a> <a href="" target="_blank" rel="noopener">DOAJ</a>; <a href="" target="_blank" rel="noopener">EBSCO Publishing</a>;<a href="" target="_blank" rel="noopener"> Genamics JournalSeek;</a> <a href="" target="_blank" rel="noopener">Index Copernicus</a>; <a href="" target="_blank" rel="noopener">Latindex</a>; <a href="" target="_blank" rel="noopener">LivRe!</a>; <a href="">Portal Periódicos CAPES;</a> <a href="" target="_blank" rel="noopener">Science Central;</a> <a href="" target="_blank" rel="noopener">SEER - IBICT;</a> <a href="" target="_blank" rel="noopener">Sherpa-Romeo</a>; <a href=";" target="_blank" rel="noopener">Ulrich's Periodicals Directory</a>; <a href="">WEBQUALIS - CAPES</a> (for Brazilian authors).&nbsp;<em>Orbital is associated to</em>&nbsp;<a href="" target="_blank" rel="noopener">ABEC - Associação Brasileira de Editores Científicos</a></p> Bronsted Acid Mediated Facile Greener Multicomponent Synthesis of 2,4-Diaryl-quinoline Derivatives in Water 2022-04-08T20:52:16+00:00 Lucas Michelão Martins Vitor Fernandes Moreno Ilana Sganzerla Rosário Carlos Frederico de Oliveira Graeff Luiz Carlos da Silva Filho <p style="text-align: justify;">Quinolines are an important class of natural and synthetic products, with several biological activity and applications in medicine and electronics. In this work we present a greener method of synthesis of 2,4-diaryl-quinoline derivatives by an easy one-pot multicomponent reaction between aniline derivatives, aldehyde derivatives and phenylacetylene in water, with hydrochloric acid as promoter. With this method we could synthesize several compounds with good yield and reaction time, including new alkylamino-containing 2,4-diaryl-quinoline derivatives that could not be synthesized with niobium pentachloride catalyst in similar conditions.</p> <p style="text-align: justify;">DOI:&nbsp;<a href="" target="_blank" rel="noopener"></a></p> 2022-04-07T18:14:58+00:00 Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry Recovery of Rare-Earth Elements from Brazilian Ion-Adsorption Clay: A Preliminary Study 2022-04-08T20:52:17+00:00 Ana Carolina S. P. de Souza Ellen Cristine Giese <p>Ion-adsorption clays (IAC) are alumino-silicate ores, considered an essential source of heavy rare-earth elements (REE). With the increasing discovery and exploitation of IAC deposits, the present work sought to evaluate different methods of solubilization of REE through the use of different concentrations of inorganic acids (H<sub>2</sub>SO<sub>4</sub>, HCl, and HNO<sub>3</sub>), as well as different concentrations of ammonium sulfate and lactic acid. According to the results, the sulfuric acid solution favored the solubilization of both La<sup>3+</sup> and Sm<sup>3+</sup> elements. The solubilization of REE in the presence of ammonium sulfate showed no significant differences as a function of the leaching time but favored the solubilization of Y<sup>3+</sup> and Tb<sup>3+</sup>. More efficient solubilization of Sm<sup>3+</sup> was observed with the addition of lactic acid at a concentration of 30 g L<sup>-1</sup>, leading to 90% (4.5 ppm) of Sm<sup>3+</sup> extraction. The solubilization of La<sup>3+</sup> was favored by the contact time, with higher Sm<sup>3+</sup> extraction yields in 14 days of leaching.</p> <p>DOI:&nbsp;<a href="" target="_blank" rel="noopener"></a></p> 2022-04-07T20:48:19+00:00 Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry Bilastine Based Drugs as SARS-CoV-2 Protease Inhibitors: Molecular Docking, Dynamics, and ADMET Related Studies 2022-04-08T20:52:18+00:00 Ajoy Kumer Unesco Chakma Mohammed M. Matin <p style="text-align: justify;">Bilastine drugs, structurally piperidine-1-carboxylate and sulfonyloxyethyl carboxylate derivatives, have significantly been employed as the medication of second-generation antihistamine drugs, and are used for the treatment of allergic rhinoconjunctivities and urticarial (hives). The bilastine drugs, composed of benzene carboxylate, propanoate, carboxylate, methyl-sulfonate, propanoic acid, butanoic acid, and pentanoic acid derivatives, were investigated through computational tools against SARS-CoV-2. The COVID-19 virus consists of five proteases where the curial function is performed by main proteases (M<sup>pro</sup>) and Spike proteases (S<sup>pro</sup>). The M<sup>pro</sup> and S<sup>pro</sup> were selected for calculation of molecular docking by these bilastine drugs which showed higher binding energy (&lt;-6.5 kcal/mol) for both proteases. The main carboxylic acid group in bilastine drugs is found the primary key for a high binding score to show the large binding affinity with M<sup>pro</sup> and S<sup>pro</sup>, and is highly responsible for forming the hydrogen bond although the various hydrophobic bonds were produced as a weak interaction. For justification, the stability of molecular docked ligand-protein complexes was investigated with molecular dynamics. It showed that the root mean square deviation (RMSD) and root mean square fluctuation (RMSF) of all these drugs were below the 0.9 Å after residue interaction. Moreover, the HOMO-LUMO gap, hardness, and softness provided full details for their chemical reactivity. In this view, the pharmacokinetics and Lipinski rule were calculated, and all of these molecules had satisfied the Lipinski rule. Finally, using the admetSAR online database, absorption, distribution, metabolism, excretion, and toxicity have been calculated which indicated that these bilastine drugs are non-carcinogenic and less harmful for both aquatic and non-aquatic species.</p> <p style="text-align: justify;">DOI:&nbsp;<a href="" target="_blank" rel="noopener"></a></p> 2022-04-07T21:23:14+00:00 Copyright (c) 3D-QSAR, ADMET and Docking Studies for Design New 5,5-Diphenylimidazolidine-2,4-dione Derivatives Agents Against Cervical Cancer 2022-04-08T20:52:20+00:00 Reda EL-Mernissi Khalil EL Khatabi Ayoub Khaldan Soukaina Bouamrane Larbi ElMchichi Mohammed Aziz Ajana Tahar Lakhlifi Mohammed Bouachrine <p>Cancer is one of the world's causes of death, which requires the discovery of new molecules likely to become anticancer drugs. In this study, a three–dimensional quantitative structure-activity relationship is employed to study eighteen compounds of 5,5-diphenylimidazolidine-2,4-dione derivatives against cancer cell lines HeLa, their pIC50 varied from 3.62 to 5.00. In addition, the 3D-QSAR model was defined on the basis of Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices (CoMSIA) analysis, the model achieved strong predictability with the model CoMFA is (Q<sup>2</sup> =0.70; R<sup>2</sup> =0.94; r<sup>2 </sup><sub>test</sub> =0.96) and the best one on CoMSIA (Q<sup>2</sup> =0.73; R<sup>2</sup> =0.97; r<sup>2 </sup><sub>test</sub>= 0.98), respectively. We have proposed four compounds with highly potent anticancer predicted activities, based on successful results obtained by the contour maps formed by the method model. Furthermore, the ADMET properties of these newly designed compounds were in silico evaluated, among which two derivatives have respected these properties. These compounds were further evaluated by molecular docking, showing that two molecules T2 and T4 exhibit favorable interactions with the targeted receptor and a high total score. These findings may afford valuable more information to design compounds anticancer activity against Hela cells.</p> <p>DOI:&nbsp;<a href=""></a></p> 2022-04-08T13:25:48+00:00 Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry Synthesis, X-Ray Diffraction (XRD), Differential Thermal Analysis (DTA), and Scanning Electron Microscopy (SEM) of the Alloy (CuInTe2)1-x(NbTe)x with x=0.5 2022-04-08T20:52:22+00:00 Gerzon E. Delgado Miguel Palmera Pedro Grima-Gallardo Miguel Quintero <p>A polycrystalline ingot (30mm long, 10mm diameter) of the alloy (CuInTe<sub>2</sub>)<sub>1-x</sub>(NbTe)<sub>x</sub> with x=0.5 has been produced using the melt and anneal technique and characterized by X-Ray Diffraction (XRD), Diferential Thermal Analysys (DTA) and Scanning Electron Microscopy (SEM). From XRD results, and using Rietveld refinement method, the crystal structure has been obtained indicating than this alloy crystallizes in a chalcopyrite-like structure, space group &nbsp;(Nº 112), unit cell parameters <em>a</em> = 6.1933(2) Å, <em>c</em> = 12.4293(2) Å, <em>V</em> = 476.75(2) Å<sup>3</sup>, figures of merit <em>R</em><sub>exp</sub>= 6.7%, <em>R</em><sub>p</sub>= 7.5%, <em>R</em><sub>wp</sub>= 7.3%, and <em>S </em>= 1.1. DTA measurements indicate three thermal transitions at 1028, 977 and 886 K in the heating cycle, and 1016, 900 and 848 K in the cooling. The transitions at 1028 and 1016 correspond to the melting and solidification point, respectively; the transitions at 977 and 900 K are of solid to liquid+solid type, whereas the transitions at 886 and 848 K correspond to order-disorder. The melting point is incongruent. In the diffraction pattern, traces of a secondary phase are observed; this phase has been identified using SEM technique as (CuIn)<sub>0.5</sub>NbTe<sub>2</sub>.</p> <p>DOI: <a href="" target="_blank" rel="noopener"></a></p> 2022-04-08T14:22:00+00:00 Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry Utilization of Banana Stem Waste Extracts Assisted by Electrode of Cu/Mg as an Environmentally Friendly Electricity Producer 2022-04-08T20:52:24+00:00 Deni Ainur Rokhim Ahmad Wahani Adid Frida Kristining Tyas Endang Ciptawati Muhammad Roy Asrori <p>The high consumption of electricity from year to year and the depletion of the availability of fossil energy have triggered an increase in energy prices and scarcity of fossil resources. This problem gives a strong impetus to seek alternative energy sources that are environmentally friendly. One of the recent technologies is the Microbial Fuel Cell (MFC) on banana stem, which can convert chemical energy into electrical energy. The purpose of this study was to determine the potential of banana stem waste extract assisted by Cu/Mg electrodes as a source of electricity as well as how the manufacturing and testing methods, and the effect of variations in the volume of banana stem extracts on the performance of electrical energy. The used steps were electrode preparation and banana stem waste preparation, then incubating the banana stem waste for 7 days, assembling the construction for research on the potential of the banana stem waste as a power producer, and research with variations in the volume of the extract and testing its strength, electric current, electric voltage, and power density. Based on the research, it was found that the greater the volume of the extract of banana stem, the greater the power density, electric voltage, and also the strong electric current produced. The volume variation of 130 mL produced a voltage of 500 mVolt, a strong current of 0.86 mA, and a power density of 84 (mW/cm<sup>2</sup>).</p> <p>DOI: <a href="" target="_blank" rel="noopener"></a> &nbsp;</p> 2022-04-08T15:53:59+00:00 Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry Effect of Exchange–correlation Functionals on Ground State Geometries, Optoelectronic and Charge Transfer of Triphenylamine-based Dyes 2022-04-08T20:52:26+00:00 Malak Lazrak Hamid Toufik Sliman Ennehary Si Mohamed Bouzzine and Fatima Lamchouri <p>The importance of the Density Functional Theory (DFT) calculation approach lies in their ability to provide a highly accurate prediction of structural and optoelectronic properties. However, the traditional methods of DFT failed to predict optoelectronic properties satisfactorily. Therefore, it will be necessary to examine methods containing different percentages of Hartree-Fock exchange and correlation in order to find the most suitable functionals. DFT and Time-Dependent-DFT (TD-DFT) calculations was carried out using four different functionals approximations incorporating a different amount of Hartree Fock exchange (B3LYP, BHandHLYP, CAM-B3LYP and LCωPBE), in order to evaluate their accuracies to predict the geometrical, optoelectronic and charge transfer properties of four triphenylamine-based dyes for Dye-Sensitized Solar Cells (DSSCs) applications. The functional hybrid B3LYP was the best among adopted functional that reproduced the geometrical, optoelectronic and charge transfer properties. On the other hand, it has been shown that the Hartree-Fock exchange percentage for BHandHLYP, significantly improved TD-DFT results in the case of organic dyes. Moreover, the corrected long-range functionals (CAM-B3LYP and LC-wPBE) present valuable tools for giving results of comparable precision with experimental optical data. In terms of the choice of the most appropriate functional for computational calculation, the obtained results can be useful for future DSSC applications.</p> <p>DOI: <a href="" target="_blank" rel="noopener"></a></p> 2022-04-08T18:38:41+00:00 Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry Production and Characterization of Craft Beers with Addition of Campomanesia adamantium O. Berg Fruits and Leave 2022-04-08T20:52:28+00:00 Maria Helena Verdan Maria do Socorro Mascarenhas Santos Thiago Luis Aguayo de Castro Claudia Andrea Lima Cardoso <p>The increase in the consumption of craft beer is drawing attention to its characteristics. The search for compounds or products that increase stability and guarantee the quality of the beer is fundamental. Here is presented the preparation of two craft beers with the addition of aqueous extract of leaves or fruits of <em>Campomanesia adamantium</em> since this species is known for having a high antioxidant activity. Volatiles compounds and phenolic content, pH, colour and antioxidant action were determined for the samples. The results show that the alcohol content and the number of volatile compounds are on average for most beers. The sample prepared with <em>C. adamantium</em> fruits has a higher content of phenolic compounds and antioxidant potential, compared to the sample added with the aqueous extract of the leaves. Fruits of <em>C. adamantium</em> increased the antioxidant action of craft beers by 79.1%.</p> <p>DOI: <a href="" target="_blank" rel="noopener"></a></p> 2022-04-08T20:16:37+00:00 Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass 2022-04-08T20:52:29+00:00 Fabricio Uliana Eloi Alves da Silva Filho Arlan da Silva Gonçalves Vadilson Malaquias dos Santos Mateus Uliana <p>The need to study polymeric systems with high molecular masses by techniques such as molecular dynamics using free-use software, coupled with the difficulty of parameterizing such systems, led to the creation of the FPolymer program. This program was built in C++ language using the QT-creator framework and has a simple and intuitive interface. The main function of the program is to use previously parameterized trimers of any polymer to generate a structure with the number of repeating units indicated by the user. As output of the program, the user receives a file &lt;file&gt;.pdb containing the structure of the polymer and a file &lt;file&gt;.top with the topology prepared to perform youngest molecular dynamics in the GROMAS program.</p> <p>DOI: <a href="" target="_blank" rel="noopener"></a> &nbsp;</p> 2022-04-08T20:37:26+00:00 Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry Identification of Science Teacher Practices and Barriers in Preparation of Minimum Competency Assessment in the Covid-19 Pandemic Era 2022-04-08T20:54:20+00:00 Hayuni Retno Widarti Deni Ainur Rokhim Maya Oki Septiani Mohammad Hilfi Azra Dzikrulloh <p>The Minister of Education, Culture, Research, and Technology made a new policy that from 2021, a national assessment that will be held is minimum competency assessment or commonly known as AKM. AKM is measuring two basic skills that are literacy and numeracy. The occurrence of the Covid-19 pandemic has affected the implementation of education. The learning that was originally face-to-face in the classroom now must be changed to online system. This is causes delays in the preparation of minimum competency assessment. Therefore, this research is important to do so that teachers, schools, and the government have a strategy in preparing minimum competency assessments in the era of the pandemic and post-covid-19 pandemic. This study aims to identify the practices and barriers of science teachers in preparation for the minimum competency assessment during the Covid-19 pandemic. This study uses a qualitative descriptive research method with four stages of research, that is preparation, data collection, data analysis, and concluding. The subject in this research included 15 science teachers from East Java, Indonesia. Subject selection was carried out using criterion-based selection and sample determination using cluster sampling technique. The instrument uses consist of an open and closed questionnaire via a google form. Data was analyzed using descriptive statistical techniques. The result showed that in online learning, most teachers had implemented learning that oriented to the preparation of minimum competency assessment but had not shown a positive correlation to student learning outcomes.</p> <p>DOI: <a href="" target="_blank" rel="noopener"></a></p> 2022-04-08T20:51:31+00:00 Copyright (c) 2022 Orbital: The Electronic Journal of Chemistry