Journal of the Chilean Chemical Society 2022-06-28T16:52:47+00:00 Dr. Carlos Peña-Farfal Open Journal Systems <p align="justify">The Journal of the Chilean Chemical Society (JCCHEMS) publishes full articles and communications in al fields of chemistry, including borderline areas such as bioorganic, bioinorganic, biochemistry, materials chemistry and other containing experimental, theoretical and applied research results that constitute a contribution to the subject and that have not been published and are not under consideration elsewhere.</p> <p align="justify">The&nbsp;Journal of the Chilean Chemical Society&nbsp;is published every three months, is the scientific publication of the Chilean Chemical Society.</p> <p><strong>Areas of interest of the Journal:</strong> ChemistryArticles published in the&nbsp;<strong>Journal of the Chilean Chemical Society</strong>&nbsp;are indexed or summarized b</p> <ul> <li class="show">Chemistry Citation Index&nbsp;</li> <li class="show">SCI Search&nbsp;</li> <li class="show">Research Contents&nbsp;</li> <li class="show">Physical, Chemical &amp; Earth Science&nbsp;</li> <li class="show">Scielo&nbsp;</li> </ul> <p align="center">&nbsp;</p> <p align="center">&nbsp;</p> <p align="center"><img src="/public/site/images/david/64-2.jpg" alt=""></p> PREDICATION OF PROTEINS ASSOCIATED WITH COVID-19 BASED LIGAND DESIGNING AND MOLECULAR MODELING 2022-06-28T16:52:47+00:00 Fatemeh Mollaamin <p>Towards to recognize a strong inhibitor we accomplished docking studies on the major virus protease with 4 natural product species as anti Covid-19(SARS-CoV-2), namely “Vidarabine”, “Cytarabine”, “Gemcitabine” and “Matrine” from which are extractive from Gillan’s leaves plants. These are known as Chuchaq, Trshvash, Cote-Couto and Khlvash in Iran.&nbsp; Among these four studied compounds, Cytarabine appear as suitable compound with high effectiveness inhibitors to this protease. With docking simulation and NMR investigation we demonstrated, these compounds exhibit a suitable binding energy around 9 Kcal/mol with various ligand proteins modes in the binding to COVID-19 viruses. However, these data need further in both, vivo &amp; vitro evaluation for repurposing these drugs against COVID-19 viruses.</p> <p><img src="/public/site/images/carlos/1907.JPG"></p> 2022-06-24T15:38:06+00:00 Copyright (c) 2022 SCh EVALUATION OF IN-VITRO ANTIBACTERIAL ACTIVITY AGAINST GRAM-NEGATIVE BACTERIA USING SILVER NANOPARTICLES SYNTHESIZED FROM DYPSIS LUTESCENS LEAF EXTRACT 2022-06-28T12:00:59+00:00 Akshaya T Aravind M Manoj Kumar S DIVYA Baskaran <p>Recent advances in nanotechnology and the synthesis of nanoparticles through biosynthesis have increased the urge in scientists than for chemical or physical methods. The biosynthesis method is the most significant method than a conventional method because of its eco-friendly, low cost and rapid synthesizing process. The present study describes the antibacterial activity of silver nanoparticles (AgNPs) synthesized from leaf extracts of Dypsis lutescens. The synthesis of AgNPs was confirmed by colour change from light yellow to brown colour. Further, the morphology of the biosynthesized nanoparticles, average size and presence of functional groups were characterized by UV – Visible spectroscopy (UV-Vis), X-Ray diffraction (XRD) and Fourier transform infrared spectroscopy, respectively. The UV spectra results show a strong resonance center and surface of silver nanoparticles at 450 nm. XRD studies revealed that the synthesized AgNPs show crystalline in shape. The FT-IR spectrum described the biological molecules which stabilize and form the silver nanoparticles in the aqueous medium. The average AgNPs size was found to be 31 nm by using the Debye-Scherrer formula. The antimicrobial property of AgNPs was tested against Escherichia coli (MTCC 443) and Vibrio cholerae (MTCC 3906) pathogen, which showed maximum zones of inhibition of 22 mm at a concentration of 100 µL. Therefore, the biosynthesized AgNPs proved to have significant antibacterial activity.</p> <p><img src="/public/site/images/carlos/1890.JPG"></p> 2022-06-24T15:42:39+00:00 Copyright (c) 2022 SChQ IN VITRO AND IN VIVO ASSESSMENT OF TOXIC EFFECTS OF PARTHENIUM HYSTEROPHORUS LEAVES EXTRACT 2022-06-28T12:00:59+00:00 Dr Tariq Aziz Adil Hussain Ayaz Ali Khan Muhammad Ali Javid Iqbal Zafar Iqbal Muhammad Shahzad <p><em>Parthenium hysterophorus </em>is an invasive plant variety found in around 50 countries. Phenolic compounds in the <em>P. hysterophorus </em>leaves, HPLC analysis was carried out. In addition, methanolic extract of <em>P. hysterophorus </em>leaves was evaluated for total phenolic content (TPC), total flavonoid content (TFC), DPPH free radical scavenging activity, and hemolytic activity. The leaves crude extract was orally administered to rabbits (n = 5) at four doses (10, 20, 40 and 80 mg kg<sup>–1</sup>) for 9 days and its effects on hematological and biochemical parameters were investigated. Statistical analysis was performed using GraphPad Prism 8.0 software.</p> <p>The HPLC data revealed the presence of Chlorogenic acid, Bis-HHDP-hex (pedunculagin), Morin, Ellagic acid, Rutin, Syringic acid, etc., which were detected at various retention times. Among these compounds, Ellagic acid was abundantly present with sample peak area of 9594.909 %. Total phenolic and flavonoid contents in the leaves extracts at a concentration of 80 μg were, 57.35 ± 4.12 μg GAE/μg and 39.44 ± 0.41 μg QE/μg. DPPH free radical scavenging activity was 72.82 % with IC<sub>50 </sub>value of 168 μg/μL at 80 μg of the extract. In the hemolysis assay, 200 μg of extract had highest cell inhibition of 76.90 % with IC<sub>50 </sub>&gt;500. Significant (P&lt;0.05) variation in the hematological and biochemical parameters was observed in the extract fed groups.</p> <p>It has been concluded that <em>P. hysterophorus </em>leaves extract had toxic effects on the hematological and biochemical parameters in rabbits which cause abnormal blood profile.</p> <p><img src="/public/site/images/carlos/20611.JPG"></p> 2022-06-24T00:00:00+00:00 Copyright (c) 2022 SChQ A VALIDATED LC METHOD FOR DETERMINATION OF CARBAMAZEPINE IN SALIVA 2022-06-28T12:00:59+00:00 Marta de Diego Sigrid Mennickent Esteban Pino Diana Correa <p>Carbamazepine (CBZ) is a drug used as anticonvulsant, especially in the treatment of epilepsy. For adequate control disease, treatment must achieve adequate blood concentrations, therefore, it is very important to control the levels of anticonvulsant drugs in biological matrices with suitable analytical methods. A simple and fast liquid chromatographic method with UV detection was developed and validated for the determination of CBZ in saliva. Chromatographic separation was achieved with a RP-18 column, using acetonitrile and water with triethylamine at pH 7,3 as mobile phase in isocratic elution mode, at a flow rate of 1 mL/min. The detection was done at 230 nm. and bromazepam at 1,5 µg/mL was used as IS. The run time was 5 min. The described method was linear over a range of 0,5 - 5,5 mg/mL. The intraassay and interassay precision, expressed as the RSD, were in the range of 0,67 - 2,93 % and 0,17 - 9,33 %, respectively, the extraction recoveries were between 100,67 – 100,69 %, the accuracy values ranged from -3,33 to 0,69 % and - 2,67 to 0,72 in intraday and interday analysis, respectively, and the assay demonstrated adequate selectivity and specificity. The LLOQ is below the therapeutic level, demonstrating an adequate sensitivity of the method. The results showed that the proposed method was found to be suitable for quantitative determination of CBZ in saliva.</p> <p><img src="/public/site/images/carlos/2082.JPG"></p> 2022-06-24T15:46:19+00:00 Copyright (c) 2022 SChQ AN ELECTROCHEMICAL STUDY OF THE COBALT ELECTRODEPOSITION ONTO A CARBON FIBER ULTRAMICROELECTRODE 2022-06-28T12:01:00+00:00 Luis Humberto Mendoza-Huizar Jair A. Corona-Castro Giaan A. Álvarez-Romero Margarita Rivera Clara H. Rios-Reyes L.E. Bañuelos-García E. García-Sánchez <p>A kinetic study of the cobalt electrodeposition onto carbon fiber ultramicroelectrodes of 11 µm of diameter from an aqueous solution containing CoCl<sub>2</sub> 0.01 M + NH<sub>4</sub>Cl 0.1 M was conducted at overpotential conditions. From the voltamperometric studies, it was found that the value of the diffusion coefficient is 1.2x10<sup>-5</sup> cm<sup>2</sup> s<sup>-1</sup>. The analysis of the current density transients indicates the existence of a 3D nucleation and growth process. Also, it was observed that the values of the number of active nucleation sites increases as the value of the applied potential decreases.</p> <p><img src="/public/site/images/carlos/2055.JPG"></p> 2022-06-24T15:47:48+00:00 Copyright (c) 2022 SChQ PROPERTIES AND OBTAINING COPPER, GOLD AND SILVER QUANTUM DOTS SUPPORTED IN CARBON NANOTUBES 2022-06-28T12:01:00+00:00 Galo Cardenas Ivonne Monsalve-Arellano Mario Nuñez-Decap <p>The synthesis of Au, Ag and Cu metal nanoparticles in 2-ethoxyethanol and 2-propanol supported in carbon nanotubes is reported. The synthesis was carried out by chemical liquid deposition (CLD) at 77K to obtain metal colloids. The metal supported in carbon nanotubes was obtained by solvated metal atom dispersed (SMAD) method. The composites were characterized by electron microscopy with electron diffraction, scanning electron microscopy, elemental analysis, thermogravimetry, infrared spectroscopy (FTIR). The quantum dots size in 2-propanol and carbon nanotubes supported are: silver 4.37 nm and copper 2.56 nm. In 2-ethoxyethanol solvent: silver 4.14 nm, copper 2.47 nm and gold 5.30 nm. The transmission electron microscopy (TEM) images confirm the presence of quantum dots inside and outside the carbon nanotubes. The samples demonstrate a thermal stability until 295°C. The FTIR exhibit the presence of solvent residues in the samples. The electron diffraction is observed in the silver and copper in 2-propanol supported in carbon nanotubes and in the silver sample for 2-ethoxyethanol. The histological analyses of rainbow trout (<em>Oncorhynchus mykiss</em>) after being injected with gold quantum dots in 2-ethoxyethanol, in concentrations 0.5 and 0.3x10<sup>-3</sup> M do not exhibit cell disruption showing hepatocytes with morphology according to the normal for that specie.</p> <p><img src="/public/site/images/carlos/2059.JPG"></p> 2022-06-24T15:48:32+00:00 Copyright (c) 2022 SChQ THERMODYNAMIC AND REACTIVITY ASPECT OF β-CYCLODEXTRINE INCLUSION COMPLEXES WITH COUMARIN DERIVATIVES 2022-06-28T12:01:00+00:00 José Muñoz Germán Barriga <p>In this study, the thermodynamic and reactivity characteristics of coumarin-derived ligand inclusion complexes with βCD were described, in addition to the <em>in situ</em> reactivity of these ligands and their changes in the complex cavity. For this purpose, computational tools such as molecular docking, second order perturbative analysis (E2PERT), ONIOM2 (DFT/PM6) methods were employed to obtain the global and local reactivity indices, and thermodynamic parameters, in addition to non-covalent interaction (NCI) analysis. As a result, it can be observed that the inclusion complexes are stable and viable given the ability to form non-covalent interactions, but their formation is not spontaneous under the modeling conditions. The global and local reactivity indices show that the ligands change their chemical reactivity inside the inclusion complex, demonstrating that the studied ligands present AOX SET activity outside the cavity, and HAT activity inside the cavity, mainly the C1 and C3 ligands.&nbsp;</p> <p><img src="/public/site/images/carlos/2085.JPG"></p> 2022-06-24T15:49:21+00:00 Copyright (c) 2022 SChQ IDENTIFICATION OF NOVEL COUMARIN BASED COMPOUNDS AS POTENTIAL INHIBITORS OF THE 3-CHYMOTRYPSIN-LIKE MAIN PROTEASE OF SARS-COV-2 USING DFT, MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATION STUDIES 2022-06-28T12:01:00+00:00 Tooba Abdizadeh G. SALGADO. MORAN Wilson Cardona V Lorena. Gerli Candia L.H. Mendoza-Huizar <p>SARS-CoV-2 is the pandemic disease-causing agent COVID-19 with high infection rates. Despite the progress made in vaccine development, there is an urgent need for the identification of antiviral compounds that can tackle better the different phases of SARS-CoV-2. The main protease (Mpro or 3CLpro) of SARS-CoV-2 has a crucial role in viral replication and transcription. In this study, an in silico method was executed to elucidate the inhibitory potential of the synthesized 6-tert-octyl and 6-8-ditert-butyl coumarin compounds against the major protease of SARS-CoV-2 by comprehensive molecular docking and density functional theory (DFT), ADMET properties and molecular dynamics simulation approaches. Both compounds shown favorable interactions with the 3CLpro of the virus. From DFT calculations, HOMO-LUMO values and global descriptors indicated promising results for these compounds. Furthermore, molecular dynamics studies revealed that these ligand-receptor complexes remain stable during simulations and both compounds showed considerably high binding affinity to the main SARS-CoV-2 protease. The results of the study suggest that the coumarin compounds 6-tert-octyl and 6-8-ditert-butyl could be considered as promising scaffolds for the development of potential COVID-19 inhibitors after further studies.</p> <p><img src="/public/site/images/carlos/2054.JPG"></p> 2022-06-24T15:49:55+00:00 Copyright (c) 2022 SChQ PHYSICOCHEMICAL INVESTIGATION OF ANTI-COVID19 DRUGS USING SEVERAL MEDICINAL PLANTS 2022-06-28T12:01:00+00:00 Fatemeh Mollaamin <p>Anti-Covid19 through the hydrogen bonding using the physicochemical properties including heat of formation, Gibbs free energy, electronic energy, charge distribution of active parts in the hydrogen bonding, NMR estimation of medicinal ingredients jointed to the database amino acids fragment of Tyr-Met-His as the selective zone of the Covid19, positive frequency and intensity of different normal modes of these structures have been evaluated. The theoretical calculations were done at various levels of theory to gain the more accurate equilibrium geometrical results, and IR spectral data for each of the complex proposed drugs of N-terminal or O-terminal auto-cleavage substrate were individually determined to elucidate the structural flexibility and substrate binding of seven medicinal plants jointed to active site of Covid19 molecule. A comparison of these structures with two configurations provides new insights for the design of substrate-based anti-targeting Covid19. This indicates a feasible model for designing wide-spectrum of anti- Covid19 drugs. The structure-based optimization of these structures has yielded two more efficacious lead compounds, N and O atoms through forming the hydrogen bonding (H-bonding) with potent anti- Covid19.</p> <p>Finally, two medicinal ingredients of apigenine-7-glucoside and demethoxycurcumine jointed to TMH have directed to a Monte Carlo (MC) simulation. The results strongly suggest that the different data observed in the apigenine-7-glucoside and demethoxycurcumine in the solvent is principally due to basis set functions, induced by a change in polarity of the environment. It is clear that an increase in the dielectric constants enhances the stability of these anti-Covid19 drugs.</p> <p>&nbsp;</p> <p><img src="/public/site/images/carlos/2063.JPG"></p> 2022-06-24T15:50:40+00:00 Copyright (c) 2022 SChQ PLANT EXTRACTS AS CORROSION INHIBITORS FOR ALUMINUM ALLOY IN NACL ENVIRONMENT - RECENT REVIEW 2022-06-28T12:01:00+00:00 lavanya Preethi Kumari <p>In spite of the fact that aluminium and its combinations are regularly used like lightweight materials in a great deal of enterprises, they experience the ill effects of low erosion resistance. Corrosion is a natural phenomena that leads to the deterioration of the metal properties through its electrochemical interaction with the corrosive environment. The costs related to corrosion can be either direct (due to the replacement and maintenance) or indirect. A few strategies and methods have been utilized to mitigate corrosion in aluminium and its compounds under various conditions. Concerns raised over climate and human wellbeing have constrained industries to search for a more appropriate option for the protection of aluminium and its alloys from corrosion. This review emphasizes on the plant extracts applied for aluminium combination consumption restraint in NaCl medium. It summarizes the different techniques used for extraction. Additionally, an understanding to the adsorption isotherms has been discussed in brief.</p> <p><img src="/public/site/images/carlos/1942.JPG"></p> 2022-06-24T15:45:36+00:00 Copyright (c) 2022 SChQ