Subjects -> CHEMISTRY (Total: 928 journals)
    - ANALYTICAL CHEMISTRY (59 journals)
    - CHEMISTRY (661 journals)
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    - INORGANIC CHEMISTRY (45 journals)
    - ORGANIC CHEMISTRY (47 journals)
    - PHYSICAL CHEMISTRY (65 journals)

CHEMISTRY (661 journals)            First | 1 2 3 4 | Last

Showing 401 - 600 of 735 Journals sorted alphabetically
Journal of Molecular Liquids     Hybrid Journal   (Followers: 3)
Journal of Molecular Modeling     Hybrid Journal   (Followers: 5)
Journal of Molecular Recognition     Hybrid Journal   (Followers: 2)
Journal of Molecular Spectroscopy     Hybrid Journal   (Followers: 6)
Journal of Molecular Structure     Hybrid Journal   (Followers: 6)
Journal of Nanoparticles     Open Access   (Followers: 4)
Journal of Nanostructure in Chemistry     Open Access   (Followers: 8)
Journal of Organometallic Chemistry     Hybrid Journal   (Followers: 24)
Journal of Photochemistry and Photobiology     Open Access  
Journal of Photochemistry and Photobiology A: Chemistry     Hybrid Journal   (Followers: 3)
Journal of Photochemistry and Photobiology B: Biology     Hybrid Journal   (Followers: 4)
Journal of Photochemistry and Photobiology C: Photochemistry Reviews     Full-text available via subscription   (Followers: 3)
Journal of Polymer & Composites     Full-text available via subscription   (Followers: 17)
Journal of Polymer and Biopolymer Physics Chemistry     Open Access   (Followers: 7)
Journal of Polymer Science Part A: Polymer Chemistry     Hybrid Journal   (Followers: 92)
Journal of Polymers     Open Access   (Followers: 7)
Journal of Porphyrins and Phthalocyanines     Hybrid Journal   (Followers: 1)
Journal of Progressive Research in Chemistry     Open Access  
Journal of Pure and Applied Chemistry Research     Open Access   (Followers: 3)
Journal of Raman Spectroscopy     Hybrid Journal   (Followers: 14)
Journal of Research and Education Chemistry     Open Access   (Followers: 1)
Journal of Research Updates in Polymer Science     Hybrid Journal   (Followers: 2)
Journal of Rubber Research     Hybrid Journal   (Followers: 1)
Journal of Saudi Chemical Society     Open Access  
Journal of Solid State Chemistry     Hybrid Journal   (Followers: 13)
Journal of Solution Chemistry     Hybrid Journal   (Followers: 1)
Journal of Structural Chemistry     Hybrid Journal   (Followers: 1)
Journal of Sulfur Chemistry     Hybrid Journal   (Followers: 1)
Journal of Supercritical Fluids     Hybrid Journal   (Followers: 3)
Journal of Superhard Materials     Hybrid Journal  
Journal of Surface Science and Technology     Hybrid Journal  
Journal of Surfactants and Detergents     Hybrid Journal   (Followers: 3)
Journal of Taibah University for Science     Open Access  
Journal of the American Chemical Society     Hybrid Journal   (Followers: 326)
Journal of the American Society for Mass Spectrometry     Hybrid Journal   (Followers: 31)
Journal of the American Society of Brewing Chemists     Full-text available via subscription   (Followers: 2)
Journal of the Chilean Chemical Society     Open Access   (Followers: 2)
Journal of the Chinese Chemical Society     Hybrid Journal  
Journal of the Indian Chemical Society     Hybrid Journal  
Journal of The Indonesian Society of Integrated Chemistry     Open Access  
Journal of the Iranian Chemical Society     Hybrid Journal   (Followers: 1)
Journal of the Korean Society for Applied Biological Chemistry     Hybrid Journal  
Journal of the Mexican Chemical Society     Open Access   (Followers: 1)
Journal of the Serbian Chemical Society     Open Access  
Journal of the Turkish Chemical Society, Section A : Chemistry     Open Access  
Journal of Theoretical and Computational Chemistry     Hybrid Journal   (Followers: 9)
Jurnal Inovasi Pendidikan Kimia     Open Access  
Jurnal Kimia (Journal of Chemistry)     Open Access  
Jurnal Kimia Riset     Open Access  
Jurnal Pendidikan Kimia     Open Access  
Jurnal Penelitian Sains (JPS)     Open Access  
Karbala International Journal of Modern Science     Open Access  
Kinetics and Catalysis     Hybrid Journal   (Followers: 4)
Konfigurasi : Jurnal Pendidikan Kimia dan Terapan     Open Access  
Korea-Australia Rheology Journal     Hybrid Journal   (Followers: 1)
Langmuir     Hybrid Journal   (Followers: 58)
Lebensmittelchemie     Hybrid Journal   (Followers: 1)
Lipid Insights     Open Access  
Luminescence     Hybrid Journal   (Followers: 2)
Macromolecular Materials & Engineering     Hybrid Journal   (Followers: 5)
Macromolecular Rapid Communications     Hybrid Journal   (Followers: 10)
Macromolecular Research     Hybrid Journal   (Followers: 2)
Macromolecular Symposia     Hybrid Journal   (Followers: 3)
Macromolecular Theory and Simulations     Hybrid Journal   (Followers: 2)
Macromolecules     Hybrid Journal   (Followers: 48)
Magnetic Resonance in Chemistry     Hybrid Journal   (Followers: 8)
Magnetochemistry     Open Access  
Marine Chemistry     Hybrid Journal   (Followers: 6)
Marine Drugs     Open Access   (Followers: 1)
MATEC Web of Conferences     Open Access  
Materials Advances     Open Access   (Followers: 2)
Materials and Devices     Open Access  
Materials Characterization     Hybrid Journal   (Followers: 32)
Materials Chemistry Frontiers     Hybrid Journal   (Followers: 4)
Materials Horizons     Hybrid Journal   (Followers: 6)
Materials Research Bulletin     Hybrid Journal   (Followers: 25)
Materials Science-Poland     Open Access   (Followers: 1)
Materials Sciences and Applications     Open Access   (Followers: 2)
Medicinal Chemistry Research     Hybrid Journal   (Followers: 8)
Mediterranean Journal of Chemistry     Open Access  
Metallography, Microstructure, and Analysis     Hybrid Journal   (Followers: 1)
Micro and Nano Systems Letters     Open Access   (Followers: 6)
Microchimica Acta     Hybrid Journal   (Followers: 2)
Microporous and Mesoporous Materials     Hybrid Journal   (Followers: 9)
Modern Chemistry & Applications     Open Access   (Followers: 1)
Modern Research in Catalysis     Open Access  
Molbank     Open Access  
Molecular Catalysis     Hybrid Journal   (Followers: 5)
Molecules     Open Access   (Followers: 4)
Molecules and Cells     Hybrid Journal   (Followers: 1)
Monatshefte für Chemie - Chemical Monthly     Hybrid Journal   (Followers: 4)
Mongolian Journal of Chemistry     Open Access  
Moscow University Chemistry Bulletin     Hybrid Journal   (Followers: 1)
MRS Bulletin     Full-text available via subscription   (Followers: 4)
Nachrichten aus der Chemie     Hybrid Journal   (Followers: 13)
Nano Convergence     Open Access   (Followers: 1)
Nano Materials Science     Open Access   (Followers: 1)
Nano Reviews & Experiments     Open Access   (Followers: 14)
Nano Select     Open Access  
Nanochemistry Research     Open Access   (Followers: 1)
Nanoscale     Hybrid Journal   (Followers: 18)
Nanoscale Advances     Open Access  
Nanoscale Horizons     Hybrid Journal  
Nanoscale Research Letters     Open Access   (Followers: 8)
Nanoscience and Nanotechnology Letters     Full-text available via subscription   (Followers: 24)
Natural Product Communications     Open Access  
Natural Product Reports     Hybrid Journal   (Followers: 10)
Natural Science     Open Access   (Followers: 8)
Natural Volatiles & Essential Oils     Open Access  
Nature Chemistry     Full-text available via subscription   (Followers: 96)
Nature Protocols     Full-text available via subscription   (Followers: 73)
Nature Reviews Chemistry     Hybrid Journal   (Followers: 17)
New Journal of Chemistry     Hybrid Journal   (Followers: 16)
Nitric Oxide     Hybrid Journal  
Nitrogen     Open Access  
Nukleonika     Open Access  
Open Chemistry Journal     Open Access  
Open Conference Proceedings Journal     Open Access  
Open Journal of Chemistry     Open Access  
Open Journal of Composite Materials     Open Access   (Followers: 22)
Open Journal of Inorganic Non-metallic Materials     Open Access   (Followers: 2)
Open Journal of Medicinal Chemistry     Open Access   (Followers: 4)
Open Journal of Polymer Chemistry     Open Access   (Followers: 12)
Open Journal of Synthesis Theory and Applications     Open Access  
Open Medicinal Chemistry Journal     Open Access  
Orbital - The Electronic Journal of Chemistry     Open Access   (Followers: 1)
Organic & Biomolecular Chemistry     Hybrid Journal   (Followers: 55)
Organometallics     Hybrid Journal   (Followers: 18)
Oxidation of Metals     Hybrid Journal   (Followers: 16)
Passer Journal of Basic and Applied Sciences     Open Access  
Peptide Science     Full-text available via subscription  
Pharmaceuticals     Open Access   (Followers: 4)
Pharmaceutics     Open Access   (Followers: 5)
Phosphorus, Sulfur, and Silicon and the Related Elements     Hybrid Journal   (Followers: 2)
Photochemistry and Photobiology     Hybrid Journal   (Followers: 3)
Physical Science International Journal     Open Access  
Physics and Materials Chemistry     Open Access   (Followers: 1)
Phytochemistry     Hybrid Journal   (Followers: 4)
Phytochemistry Letters     Full-text available via subscription   (Followers: 1)
Plasma     Open Access   (Followers: 3)
Plasma Chemistry and Plasma Processing     Hybrid Journal   (Followers: 3)
Polycyclic Aromatic Compounds     Hybrid Journal  
Polyhedron     Hybrid Journal   (Followers: 4)
Polymer Chemistry     Hybrid Journal   (Followers: 24)
Polymer crystallization     Hybrid Journal  
Polymer Degradation and Stability     Hybrid Journal   (Followers: 23)
Polymer Engineering & Science     Hybrid Journal   (Followers: 14)
Polymer Reviews     Hybrid Journal   (Followers: 32)
Polymer Science Series D     Hybrid Journal   (Followers: 3)
Polymer Testing     Hybrid Journal   (Followers: 198)
Polymer-Plastics Technology and Materials     Hybrid Journal   (Followers: 5)
Polymers     Open Access   (Followers: 21)
Polymers from Renewable Resources     Hybrid Journal  
Proceedings of the Combustion Institute     Full-text available via subscription   (Followers: 8)
Processes     Open Access  
Progress in Lipid Research     Hybrid Journal   (Followers: 3)
Progress in Organic Coatings     Hybrid Journal   (Followers: 7)
Progress in Polymer Science     Full-text available via subscription   (Followers: 36)
Progress in Reaction Kinetics and Mechanism     Open Access  
Progress in Solid State Chemistry     Full-text available via subscription   (Followers: 3)
Progress in Surface Science     Full-text available via subscription   (Followers: 3)
Protein Science     Hybrid Journal   (Followers: 43)
Radiochemistry     Hybrid Journal   (Followers: 1)
Rapid Communications in Mass Spectrometry     Hybrid Journal   (Followers: 32)
Reaction Chemistry & Engineering     Hybrid Journal  
Reaction Kinetics, Mechanisms and Catalysis     Hybrid Journal   (Followers: 3)
Reactions     Open Access  
Reportes Científicos de la FaCEN     Open Access  
Research Journal of Phytochemistry     Open Access   (Followers: 1)
Resources Chemicals and Materials     Full-text available via subscription   (Followers: 5)
Results in Chemistry     Open Access  
Results in Geochemistry     Open Access  
Results in Surfaces and Interfaces     Open Access  
Review Journal of Chemistry     Hybrid Journal   (Followers: 1)
Reviews in Mineralogy and Geochemistry     Hybrid Journal   (Followers: 4)
Revista Boliviana de Química     Open Access  
Revista CENIC. Ciencias Quimicas     Open Access  
Revista Colombiana de Ciencias Químico-Farmacéuticas     Open Access  
Revista Colombiana de Química     Open Access  
Revista Cubana de Química     Open Access  
Revista de Ciencia y Tecnología     Open Access  
Revista de Ciencias     Open Access  
Revista de la Academia Colombiana de Ciencias Exactas, Físicas y Naturales     Open Access  
Revista de la Sociedad Química del Perú     Open Access  
Revista de la Societat Catalana de Química     Open Access  
Revista de Química     Open Access   (Followers: 6)
Revista Debates em Ensino de Química     Open Access  
Revista ION     Open Access  
RSC Advances     Open Access   (Followers: 27)
RSC Chemical Biology     Open Access  
RSC Medicinal Chemistry     Hybrid Journal   (Followers: 6)
Russian Journal of Bioorganic Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of Coordination Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of General Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of Inorganic Chemistry     Hybrid Journal  
Sainstek : Jurnal Sains dan Teknologi     Open Access  
Science China Chemistry     Hybrid Journal   (Followers: 2)
Science Talks     Full-text available via subscription   (Followers: 4)
Sciences & Technologie A : sciences exactes     Open Access  
Scientific Journal of Frontier Chemical Development     Open Access   (Followers: 2)

  First | 1 2 3 4 | Last

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Orbital - The Electronic Journal of Chemistry
Number of Followers: 1  

  This is an Open Access Journal Open Access journal
ISSN (Print) 1984-6428 - ISSN (Online) 1984-6428
Published by Universidade Federal de Mato Grosso do Sul Homepage  [1 journal]
  • Production and Characterization of Craft Beers with Addition of
           Campomanesia adamantium O. Berg Fruits and Leave

    • Authors: Maria Helena Verdan, Maria do Socorro Mascarenhas Santos, Thiago Luis Aguayo de Castro, Claudia Andrea Lima Cardoso
      Abstract: 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 Campomanesia adamantium 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 C. adamantium 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 C. adamantium increased the antioxidant action of craft beers by 79.1%. 
      DOI : http://dx.doi.org/10.17807/orbital.v14i1.1690 
      PubDate: 2022-03-28
      Issue No: Vol. 14 (2022)
       
  • FPolymer: A Program for 3D Structure Generation and OPLS Topology of
           Polymers with High Molecular Mass

    • Authors: Fabricio Uliana, Eloi Alves Silva Filho, Arlan da Silva Gonçalves, Vadilson Malaquias dos Santos, Mateus Uliana
      Abstract: 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 <file>.pdb containing the structure of the polymer and a file <file>.top with the topology prepared to perform youngest molecular dynamics in the GROMAS program. 
      DOI : http://dx.doi.org/10.17807/orbital.v14i1.1698  
      PubDate: 2022-03-28
      Issue No: Vol. 14 (2022)
       
  • Identification of Science Teacher Practices and Barriers in Preparation of
           Minimum Competency Assessment in the Covid-19 Pandemic Era

    • Authors: Hayuni Retno Widarti, Deni Ainur Rokhim, Maya Oki Septiani, Mohammad Hilfi Azra Dzikrulloh
      Abstract: 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. 
      DOI : http://dx.doi.org/10.17807/orbital.v14i1.1695

      PubDate: 2022-03-28
      Issue No: Vol. 14 (2022)
       
  • Utilization of Banana Stem Waste Extracts Assisted by Electrode of Cu/Mg
           as an Environmentally Friendly Electricity Producer

    • Authors: Deni Ainur Rokhim, Ahmad Wahani Adid, Frida Kristining Tyas, Endang Ciptawati, Muhammad Roy Asrori
      Abstract: 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/cm2). 
      DOI : http://dx.doi.org/10.17807/orbital.v14i1.1677


      PubDate: 2022-03-27
      Issue No: Vol. 14 (2022)
       
  • Effect of Exchange–correlation Functionals on Ground State Geometries,
           Optoelectronic and Charge Transfer of Triphenylamine-based Dyes

    • Authors: Malak Lazrak, Hamid Toufik, Sliman Ennehary, Si Mohamed Bouzzine, Fatima Lamchouri
      Abstract: 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. 
      DOI : http://dx.doi.org/10.17807/orbital.v14i1.1682 
      PubDate: 2022-03-27
      Issue No: Vol. 14 (2022)
       
  • 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

    • Authors: Gerzon E. Delgado, Miguel Palmera, Pedro Grima-Gallardo, Miguel Quintero
      Abstract: A polycrystalline ingot (30mm long, 10mm diameter) of the alloy (CuInTe2)1-x(NbTe)x 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  (Nº 112), unit cell parameters a = 6.1933(2) Å, c = 12.4293(2) Å, V = 476.75(2) Å3, figures of merit Rexp= 6.7%, Rp= 7.5%, Rwp= 7.3%, and S = 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)0.5NbTe2. 
      DOI : http://dx.doi.org/10.17807/orbital.v14i1.1670 
      PubDate: 2022-03-26
      Issue No: Vol. 14 (2022)
       
  • 3D-QSAR, ADMET and Docking Studies for Design New
           5,5-Diphenylimidazolidine-2,4-dione Derivatives Agents Against Cervical
           Cancer

    • Authors: Reda El-Mernissi, Khalil El khatabi, Ayoub Khaldan, Soukaina Bouamrane, Larbi ElMchichi, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine
      Abstract: 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 (Q2 =0.70; R2 =0.94; r2 test =0.96) and the best one on CoMSIA (Q2 =0.73; R2 =0.97; r2 test= 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. 
      DOI : http://dx.doi.org/10.17807/orbital.v14i1.1659 
      PubDate: 2022-03-25
      Issue No: Vol. 14 (2022)
       
  • Bilastine Based Drugs as SARS-CoV-2 Protease Inhibitors: Molecular
           Docking, Dynamics, and ADMET Related Studies

    • Authors: Ajoy Kumer, Unesco Chakma, Mohammed M. Matin
      Abstract: 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 (Mpro) and Spike proteases (Spro). The Mpro and Spro were selected for calculation of molecular docking by these bilastine drugs which showed higher binding energy (<-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 Mpro and Spro, 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. 
      DOI : http://dx.doi.org/10.17807/orbital.v14i1.1642
      PubDate: 2022-03-23
      Issue No: Vol. 14 (2022)
       
  • Recovery of Rare-Earth Elements from Brazilian Ion-Adsorption Clay: A
           Preliminary Study

    • Authors: Ellen Cristine Giese, Ana Carolina S. P. de Souza
      Abstract: 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 (H2SO4, HCl, and HNO3), as well as different concentrations of ammonium sulfate and lactic acid. According to the results, the sulfuric acid solution favored the solubilization of both La3+ and Sm3+ 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 Y3+ and Tb3+. More efficient solubilization of Sm3+ was observed with the addition of lactic acid at a concentration of 30 g L-1, leading to 90% (4.5 ppm) of Sm3+ extraction. The solubilization of La3+ was favored by the contact time, with higher Sm3+ extraction yields in 14 days of leaching. 
      DOI : http://dx.doi.org/10.17807/orbital.v14i1.1569
      PubDate: 2022-03-20
      Issue No: Vol. 14 (2022)
       
  • Bronsted Acid Mediated Facile Greener Multicomponent Synthesis of
           2,4-Diaryl-quinoline Derivatives in Water

    • Authors: Lucas Michelão Martins, Vitor Fernandes Moreno, Ilana Sganzerla Rosário, Carlos Frederico de Oliveira Graeff, Luiz Carlos Silva Filho
      Abstract: 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. 
      DOI : http://dx.doi.org/10.17807/orbital.v14i1.1689 
      PubDate: 2022-03-18
      Issue No: Vol. 14 (2022)
       
 
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