Orbital: The Electronic Journal of Chemistry https://periodicos.ufms.br/index.php/orbital <div class="addthis_toolbox addthis_default_style ">&nbsp;</div> <table style="border-collapse: collapse;" border="0" width="0%" cellspacing="3" cellpadding="3"> <tbody> <tr valign="top"> <td width="98"> <p style="text-align: justify;"><span style="background-position: 0% 0%; font-weight: bold; font-style: italic; font-family: Franklin Gothic Book;"><img src="http://sintmol.ufms.br/files/2019/12/MinilogoVermelho.png" alt=""></span></p> </td> <td style="text-align: justify;" align="justify" valign="top" width="924"> <p><strong>Orbital:&nbsp;The Electronic Journal of Chemistry</strong>&nbsp;(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. 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Its abbreviated title&nbsp;(CAS&nbsp;Source Index)&nbsp;is&nbsp;<em>Orbital: Electron. J. Chem</em>., which should be used in bibliographical references.</p> <p>Please, like our&nbsp;<a href="https://www.facebook.com/Orbital-The-Electronic-Journal-of-Chemistry-918258038195367/">facebook page</a>. Follow us on&nbsp;<a href="https://twitter.com/Orbital_EJC" target="????????D_blank">Twitter</a>&nbsp;and&nbsp;<a href="https://www.instagram.com/orbitalejc/" target="_blank" rel="noopener">Instagram</a></p> <p><a href="https://periodicos.ufms.br/index.php/orbital/metrics"><strong>JOURNAL METRICS</strong></a></p> </td> </tr> </tbody> </table> en-US <ul> <li class="show"> <p style="text-align: justify;">Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a&nbsp;<a href="https://creativecommons.org/licenses/by-nc-nd/4.0" target="_blank" rel="noopener">Creative Commons Attribution License</a>&nbsp;that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.</p> </li> <li class="show" style="text-align: justify;"> <p>Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.</p> </li> <li class="show"> <p style="text-align: justify;">Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See&nbsp;<a href="http://opcit.eprints.org/oacitation-biblio.html" target="_new">The Effect of Open Access</a>).</p> </li> </ul> <p>&nbsp;</p> editor.orbital@ufms.br (Adilson Beatriz) marcos.amaral@ufms.br (Marcos Serrou do Amaral) Sun, 05 May 2024 00:00:00 +0000 OJS 3.1.2.1 http://blogs.law.harvard.edu/tech/rss 60 Investigations on Growth, Characterization, NCI-RDG, AIM, Molecular Docking and In-Silico ADME Properties of 1,2-Benzene Dicarboxylic Acid Anhydride https://periodicos.ufms.br/index.php/orbital/article/view/17679 <p>Superior single crystal of 1,2-benzene dicarboxylic acid anhydride additionally called Phthalic anhydride (PAN) was developed via solution growth at low temperatures. Single crystal X-ray diffraction investigation revealed the crystal system and unit cell characteristics. The phase stability and crystalline nature were uncovered by powder X-ray diffraction analysis. FT-IR examination was done for the titular material so as to survey the various functional groups. With the use of the VEDA program's relevant resources, vibrational assignments have been made on the concept of Potential Energy Distribution (PED). Density Functional Theory (DFT) was employed to smooth out the molecular structure of PAN and was additionally utilized to consider FT-IR spectrum at molecular level. &nbsp;Non covalent interactions reduced density gradient (NCI-RDG) analysis has been used for the prediction of the weak interaction in the actual space in terms of the electron density along with its derivatives for PAN. Atoms in Molecules (AIM) analysis was carried for out for PAN. The docking research of the small molecule (PAN) with target protein confirmed that this is a great molecule which docks nicely with numerous targets associated with Hypoxia Inducible Factor 1-α. The absorption, distribution, metabolism, excretion (ADME) characteristics have been calculated with the assist of online server preADMET.</p> Saravana Kumar G. Copyright (c) 2024 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 https://periodicos.ufms.br/index.php/orbital/article/view/17679 Thu, 02 May 2024 00:47:53 +0000 The use of POPE Phospholipid as a First-layer Coating of the Ti-6Al-4V Alloy: Preliminary Studies https://periodicos.ufms.br/index.php/orbital/article/view/19304 <p>Phospholipids emerge as a powerful tool to be used as a coating for biomaterials, as they can increase the biocompatibility of the material and inhibit the growth of bacterial cells. Here, POPE phospholipid was deposited on the Ti-6Al-4V alloy surfaces by using a simple method, seeking to improve the corrosion resistance of the base material. Results show that the electrochemical potential of the Ti-6Al-4V/POPE is more positive than that observed in the base material, which could indicate a lower susceptibility to corrosion. Two EECs were used to explain the corrosion mechanisms of the coated and uncoated specimens, demonstrating the base material displays an oxide layer about 1.86 nm in the beginning of the corrosion tests and 2.59 nm after 24 h of immersion. Due to the complexity of the system containing lipids deposited on the metallic matrix, the corrosion behaviour of Ti-6Al-4V/POPE was evaluated considering only the evolution of the CPEs with immersion times. This work shows that the use of POPE for coating the Ti-6Al-4V alloy increased the corrosion resistance of the base material, expanding the range of advantages in the use of this surface treatment in the development of new biomaterials.</p> João Pedro Lopes do Nascimento, Murilo Oliveira Alves Ferreira, Gabriella Terezinha Lima Teixeira, Natália Bueno Leite Slade, Idalina Vieira Aoki, Jeferson Moreto Copyright (c) 2024 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 https://periodicos.ufms.br/index.php/orbital/article/view/19304 Thu, 02 May 2024 03:37:11 +0000 Selection Criteria for Solvent and Coagulation Medium to Modulate the Structure of Polymethylmethacrylate Prepared by Wet Phase Inversion https://periodicos.ufms.br/index.php/orbital/article/view/18700 <p>Polymethylmethacrylate, PMMA, with sponge or finger pores are interesting depending on the application. Our goal was to investigate parameters (Φ and Φ’) to foresee the morphology of PMMA prepared by phase inversion based on chemical composition (amount and type of solvent, non-solvent and surfactant). A literature survey was conducted with different chemical composition and analyzed by statistical tools. Sponge-like structures were obtained in systems whose Φ value is less than 0.22 or the Φ’ value is more than 0.55. Both indexes can differentiate to some extent systems that generate finger-like structures from those that generate sponge-like ones.</p> Gustavo F. J. Barcelos, André S. Ferlauto, Katia C. S. Figueiredo Copyright (c) 2024 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 https://periodicos.ufms.br/index.php/orbital/article/view/18700 Thu, 02 May 2024 18:10:14 +0000 First a priori Theoretical Evaluation of the Electroanalytical Cathodic Determination of Antibiotic Flavocillin https://periodicos.ufms.br/index.php/orbital/article/view/18803 <p>For the first time, the possibility of flavocillin electrochemical determination, assisted by vanadium (III) oxyhydroxide has been evaluated. The electrochemical determination will be given by gradual reduction of both flavonyl and penicyllyl moieties in mildly acidic medium, close to neutral. The analysis of the mathematical model, correspondent to the reaction mechanism, confirms the efficiency of cathodic electrochemical process for flavocillin electrochemical determination.</p> Volodymyr V. Tkach, Marta V. Kushnir, Viktor V. Kryvetskyi, Inna I. Kryvetska, Igor V. Kryvetskyi, Yana G. Ivanushko, Petro Yagodynets, Zholt O. Kormosh, José Inácio Ferrão da Paiva Martins Copyright (c) 2024 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 https://periodicos.ufms.br/index.php/orbital/article/view/18803 Thu, 02 May 2024 20:07:49 +0000 Quantum Chemical-Based Investigations and Lipophilicity Evaluations on Some Structurally Related Quinazoline Derivatives https://periodicos.ufms.br/index.php/orbital/article/view/18934 <p>This work was chiefly conceived to explore the substituent effects on thermodynamic, electronic and lipophilic characteristics of some quinazoline derivatives (Q1-Q4) from theoretical aspects. The variations caused by methyl, ethyl, chlorine and bromine substituents on the same carbon of the aromatic ring were evaluated with a computational approach. In accordance with this purpose, simultaneously, DFT-based calculations were performed for vacuum and two different surroundings (DMSO and water) on methaqualone (Q1), etaqualone (Q2), mecloqualone (Q3), and mebroqualone (Q4) compounds by using the B3LYP functional and 6-311++G(d, p) split-valence triple zeta basis set.&nbsp; The computed thermodynamic quantities revealed that the halogen substitution was more preferable. The effect of substituent modification on electrostatic surface features was evaluated visually by molecular electrostatic potential (MEP) mapping technique. To shed light on the chemical reactivity behaviors of the Q1-Q4, DFT-based reactivity identifiers were computed. Also, the intramolecular interactions affected by substitution were evaluated on the basis of the Natural Bond Orbital (NBO) theory. The NBO results revealed that π-π* interactions predominate for each compound. The lipophilic character analyzes of the mentioned compounds were evaluated both numerically and visually. The data of both methods support each other.</p> Sümeyya Serin Copyright (c) 2024 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 https://periodicos.ufms.br/index.php/orbital/article/view/18934 Fri, 03 May 2024 03:09:42 +0000 Polysulfone with Different Degrees of Sulfonation: Simple Method with Acetyl Sulfate https://periodicos.ufms.br/index.php/orbital/article/view/19865 <p>In this work, the authors present as an innovation, the homogeneous sulfonation of Udel® polysulfone (PSU) with acetylsulfate (ACS) under reflux at 45°C in dichloromethane and inert N<sub>2</sub> atmosphere (g) for 1.5 h. Different proportions of ACS were used, obtaining sulfonated products with varying degrees of sulfonation (DS). Confirmation of sulfonated polysulfone (PSU-S), denominated as PSU-S<sub>A</sub> (high degree of sulfonation) and PSU-S<sub>B</sub> (low degree of sulfonation), was carried out by FTIR and <sup>1</sup>H NMR. Determination of DS was carried out through thermogravimetric analysis (TGA/DSC), varying indexes between 0.883 and 3.022, which correspond to a sulfonated polymer with ion exchange capacity (IEC) from 1.720 to 4.400 meq/g. The evolution of DS related to methods used was monitored and confirmed by <sup>1</sup>H NRM. Sulfonation is undertaken to enhance the suitability of this polymer for future applications in the production of biofuels, targeting its utilization in catalytic processes for esterification and transesterification mechanisms of oils and fats.</p> Altamiro Xavier de Souza, Paulo Donato Frighetto, Gabriel Badagnani de Carvalho, Henrique de Castro Degiovani, Marcelo Firmino de Oliveira , Cláudio Roberto Neri, Vinícius Palaretti, Anizio Marcio de Faria , Daniel Pasquini, Luís Carlos de Morais Copyright (c) 2024 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 https://periodicos.ufms.br/index.php/orbital/article/view/19865 Sat, 04 May 2024 15:17:55 +0000 Rhamnopyranoside Pivaloyl Esters as Black and White Fungus Inhibitors: Molecular Docking, Dynamics and ADMET Analysis https://periodicos.ufms.br/index.php/orbital/article/view/19351 <p>The "Black and White Fungus" is a very infrequently developing pathogen with a high fatality rate that has prompted widespread public health concern during the period of the COVID-19 pandemic. This pathogenic fungus may be widely distributed in nature, in plants, and in deteriorating fruits and vegetables because of its widespread nature. Numerous sugar molecules, such as glucopyranoside and glucofuranose, have been reported to have significant antibacterial, antifungal, and antiviral activity, and they were also revealed to be able to inhibit multidrug-resistant microorganisms. The recent black fungus epidemic was extremely serious in India, combined with COVID-19, which contributed to the high mortality impact and deterioration of the situation due to the unavailability of effective treatments. So, rhamnopyranose type derivatives <strong>1</strong>–<strong>9</strong> were studied against the proteins associated with black and white fungi such as <em>Mycolicibacterium smegmatis</em> (PDB ID 7D6X), <em>Rhizomucor miehei</em> (PDB ID 4WTP), <em>Candida auris</em> (PDB ID 6U8J), and <em>Aspergillus luchuensis</em> (PDB 1BK1). These compounds exhibited favorable physical and biochemical scores, as well as appropriate ADMET metrics, among other characteristics. Following the molecular docking procedure, it was found that <strong>1</strong>–<strong>9</strong> had the highest binding affinity in most cases, (&gt; -6.00 kcal/mol), while compound <strong>9</strong> had outstanding binding affinity against <em>Rhizomucor miehei</em> (-8.7 kcal/mol) and against <em>Mycolicibacterium smegmatis</em> (-8.2 kcal/mol). In addition, the binding affinity against white fungus is also outstanding. This time, compounds <strong>8</strong> and <strong>9</strong> had better binding energy, which is -7.8 kcal/mol against <em>Aspergillus luchuensis</em> (1BK1) and -7.6 kcal/mol against <em>Candida auris</em> (6U8J). Finally, the molecular dynamics simulation at 100 ns has proved that they are stable for new medication development. Among the derivatives <strong>1</strong>–<strong>9</strong>, ligands <strong>8</strong> and <strong>9</strong> exhibited potential medicinal characteristics when all of the data were considered.</p> Mohammed Mahbubul Matin, Ajoy Kumer, Akhel Chandro, Shopnil Akash, Unesco Chakma Copyright (c) 2024 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 https://periodicos.ufms.br/index.php/orbital/article/view/19351 Sat, 04 May 2024 22:20:27 +0000 The Implementation of the Case Method with Blooket Media to Enhance Student Learning Outcomes in Radiochemical Material https://periodicos.ufms.br/index.php/orbital/article/view/19375 <p>Research related to the implementation of learning models to improve the quality of learning continues to be carried out in line with changes in the applicable curriculum. The selection of the right learning model with the help of fun game media is the basis for this research, so that learning becomes more meaningful and not boring. This is a quasi-experimental study using a "nonrandomized pretest-posttest control group design."&nbsp; Before the t-test, a prerequisite test was carried out in the form of a normality test (using the Liliefors test) and a homogeneity test (using the Levene test). In addition to hypothesis testing, this study also calculated the score increase (N-Gain) from the pretest and posttest data. The t count value is 2.88, while the t table value at = 0.05 with dk = 51 is 1.67. The hypothesis is supported because the t count value is greater than the t table value (2.88 &gt; 1.67). In addition to the t count and t table values, the r<sup>2</sup> = 0.1403 value was examined.&nbsp; This coefficient value of 14.03% indicates the level of effect of employing the case method with blooket media on increasing student learning outcomes in the Radiochemistry subject.</p> Heru Christianto, Arvinda Cenorita Lalang, Dorthea Maria Woga Nay Copyright (c) 2024 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 https://periodicos.ufms.br/index.php/orbital/article/view/19375 Fri, 03 May 2024 00:00:00 +0000 Development of Learning Media Integrated Module Application Based on Socio-Scientific Issues Enriched Augmented Reality on Electrolysis Cell Material https://periodicos.ufms.br/index.php/orbital/article/view/19904 <p>This study aims to develop learning media integrated module applications based on socio-scientific issues enriched by augmented reality on electrolysis cell material and test the feasibility and validity of chemistry learning media products developed. The research method used is research and development (R&amp;D) using the 3D model adopted from the 4D model developed by Thiagrajan et al. (1974: 5), which consists of 3 stages, namely: define, design, and development. This research is only limited to the development stage. The instruments used in this research are validation and readability test questionnaires. The validators consisted of 2 people, namely one lecturer from the Chemistry Department of the State University of Malang and one chemistry teacher from SMAN 2 Batu, as media and material experts. The readability test was conducted on 29 undergraduate students of the Chemistry Education class 2022 at the State University of Malang, assuming they had taken the subject during class XII in senior high school. The results showed that the validity of the material and media included very feasible criteria with 98.24% and 96.81%, respectively, in addition to the average of all aspects of the readability test assessed having a percentage of 91.77%.</p> Dhimas Bagus Kurniawan, Sumari Sumari Copyright (c) 2024 Orbital: The Electronic Journal of Chemistry https://creativecommons.org/licenses/by-nc-nd/4.0 https://periodicos.ufms.br/index.php/orbital/article/view/19904 Sun, 05 May 2024 00:00:00 +0000