Journal of the Brazilian Chemical Society最新文献

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Voltammetric Study on the Electrowinning of Cobalt in the Presence of Additives 添加剂存在下钴电积的伏安法研究
IF 1.4 4区 化学
Journal of the Brazilian Chemical Society Pub Date : 2023-08-25 DOI: 10.21577/0103-5053.20230048
{"title":"Voltammetric Study on the Electrowinning of Cobalt in the Presence of Additives","authors":"","doi":"10.21577/0103-5053.20230048","DOIUrl":"https://doi.org/10.21577/0103-5053.20230048","url":null,"abstract":"Cobalt electrowinning is an intensive energy-consuming process, and allied to the increasing demand for pure cobalt, has led to the need for optimization. Based on a statistical approach, the effects of additives, including sodium lauryl sulfate (SLS), boric acid (H3BO3), and cobalt chloride (CoCl2) on the current efficiency of electrowinning have been studied using the cyclic voltammetry (CV). CV tests indicated the concentration range of the more appropriate additives to be used in the factorial design study of electrowinning. Regarding the electrowinning tests, the addition of 0.05 g L-1 SLS, 10 g L-1 H3BO3, 50 g L-1 Na2SO4, and 1 g L-1 CoCl2 led to a current efficiency of 96% and energy consumption of 1.95 kWh kg-1, along with a smooth metallic deposit without evident pits and other defects. SLS in its higher concentration level led to the formation of compact structures, while the higher concentration level of H3BO3, lightens the deposits.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68333841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Stable and Thermo-Responsive Dextran Sulfate-Graft-PNIPAm Amphiphilic Nanoparticles for Potential Target Methotrexate Delivery 稳定和热响应性的硫酸葡聚糖接枝PNIPAm两亲性纳米粒子用于潜在的靶向甲氨蝶呤递送
IF 1.4 4区 化学
Journal of the Brazilian Chemical Society Pub Date : 2023-08-25 DOI: 10.21577/0103-5053.20230037
A. D. dos Santos, E. D. da Silva, Raquel Montenegro, Jeanlex de Sousa, R. D. de Paula, J. Feitosa
{"title":"Stable and Thermo-Responsive Dextran Sulfate-Graft-PNIPAm Amphiphilic Nanoparticles for Potential Target Methotrexate Delivery","authors":"A. D. dos Santos, E. D. da Silva, Raquel Montenegro, Jeanlex de Sousa, R. D. de Paula, J. Feitosa","doi":"10.21577/0103-5053.20230037","DOIUrl":"https://doi.org/10.21577/0103-5053.20230037","url":null,"abstract":"Thermo-responsive copolymers grafted with N-isopropylacrylamide (NIPAm) are excellent candidates for drug release. Dextran sulfate (DS) acts as a specific ligand in inflamed regions, turning it highly useful as a target for drug delivery. DS was associated with NIPAm to produce amphiphilic graft copolymers prepared via free radicals. The molar ratio of feed reagents NIPAm/DS varied from 1 (DS-g-PNIPAm) to 4 (DS-g-4PNIPAm). The synthesis was confirmed by spectroscopic techniques (Fourier transform infrared (FTIR) and nuclear magnetic resonance (NMR)). All copolymers showed self-organization capacity in an aqueous medium in temperatures higher than 34 °C, and sizes less than 300 nm. DS-g-3PNIPAm exhibited stability in water and in phosphate buffer at pH 7.4. Scanning electron microscopy confirmed their spherical shape. This copolymer showed specificity to leukemic cells, and normal cells’ proliferation. Methotrexate (MTX) is a very low water-soluble drug used for rheumatoid arthritis and cancer. Unfortunately, MTX have severe collateral effects. MTX-loaded nanoparticles can overcome such issues as well as enhance bioactivity and stability. The MTX was encapsulated and delivered from the DS-g-3PNIPAm with potential target delivery due to the presence of DS. Comparison with MTX encapsulated in other nanoparticles reveals that the DS-g-PNIPam presents the best performance among the thermoresponsive and the second among the target MTX nanocarriers.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68332881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Anticancer Activity of Homodimeric Morita-Baylis-Hillman Adducts Based on 3-Hydroxyindolin-2-one Core 基于3-羟基吲哚啉-2-酮核的同二聚莫里塔-贝利斯-希尔曼加合物的合成及其抗癌活性
IF 1.4 4区 化学
Journal of the Brazilian Chemical Society Pub Date : 2023-08-25 DOI: 10.21577/0103-5053.20230038
Maísa Coelho, Aleff Castro, Tayná Olegário, Rodrigo Cristiano, B. Vaz, Gabriel dos Santos, Lucas Machado, Gardenia C G Militão, Paulo da Silva, M. Vasconcellos, C. Lima‐Junior
{"title":"Synthesis and Anticancer Activity of Homodimeric Morita-Baylis-Hillman Adducts Based on 3-Hydroxyindolin-2-one Core","authors":"Maísa Coelho, Aleff Castro, Tayná Olegário, Rodrigo Cristiano, B. Vaz, Gabriel dos Santos, Lucas Machado, Gardenia C G Militão, Paulo da Silva, M. Vasconcellos, C. Lima‐Junior","doi":"10.21577/0103-5053.20230038","DOIUrl":"https://doi.org/10.21577/0103-5053.20230038","url":null,"abstract":"Cancer treatment represents one of the main scientific study targets today, mainly due to the pronounced side effects arising from chemotherapy. This study reports the synthesis, characterization, and anticancer activity of ten compounds from the Morita-Baylis-Hillman reaction. Ethylene glycol diacrylate was used as a double Michael acceptor in reactions with isatin derivatives to give homodimers of 3-hydroxyindolin-2-one core, recognized in the literature for its extensive pharmacological profile. The use of 1,4-diazabicyclo[2,2,2]octane (DABCO) as a catalyst and room temperature were the optimal conditions for the study reaction. The isolated yields were up to 63%, with most reaction times inferior to 24 h, some as fast as 15 min. The anticancer potential of the synthesized dimers was evaluated in vitro against three cancer strains, resulting in average inhibitory concentrations up to 0.72 μM. It was also found that the best performing homodimers are more active than their monomeric counterparts. Considering the promising selectivity indices observed, the preliminary results obtained here act as a basis for broader tests regarding the effectiveness of homodimeric adducts against cancer cells.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68333181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Assessment of Ora-Pro-Nobis (Pereskia aculeata Miller) Leaves Shelf-Life in Different Conditions by Using NIR Spectroscopy and Augmented Matrices with Chemometrics 利用近红外光谱和化学计量增广矩阵评价不同条件下奥拉-诺比斯(Pereskia aculeata Miller)叶片的保质期
IF 1.4 4区 化学
Journal of the Brazilian Chemical Society Pub Date : 2023-08-25 DOI: 10.21577/0103-5053.20230022
F. Furlan, M. Matsushita, Aline Coqueiro, P. Março, P. Valderrama
{"title":"Assessment of Ora-Pro-Nobis (Pereskia aculeata Miller) Leaves Shelf-Life in Different Conditions by Using NIR Spectroscopy and Augmented Matrices with Chemometrics","authors":"F. Furlan, M. Matsushita, Aline Coqueiro, P. Março, P. Valderrama","doi":"10.21577/0103-5053.20230022","DOIUrl":"https://doi.org/10.21577/0103-5053.20230022","url":null,"abstract":"Ora-pro-nobis (Pereskia aculeata Mill) is an unconventional food plant (UFP) rich in proteins, vitamins, fibers, and antioxidants. In this study, ora-pro-nobis leaves were investigated as a proof‑of‑concept by near-infrared (NIR) spectroscopy concerning the storage time (from collection to 12 days), packaging system: styrofoam-based packaging covered with stretchable polychloride vinyl (PVC) film, and vacuum packaging (nylon/poly), temperature (at room temperature of 20 ºC, and in the refrigerator at 4 ºC), and sanitization condition (washed and without washing). Principal component analysis (PCA) was applied to augmented matrices, showing that unwashed leaves stored in the refrigerator with styrofoam-based packaging covered with PVC film were better preserved over time. Furthermore, it has been suggested that NIR absorptions are related to proteins, carbohydrates, lipids, vitamins, antioxidants, and water from ora-pro-nobis leaves and their physiological reactions over time. By combining NIR spectroscopy and chemometrics, a complete understanding of the shelf life of ora-pro-nobis leaves was achieved.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68330822","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Controlled Release of Rutin from Babassu Coconut Mesocarp Starch Films 巴巴苏椰子中果皮淀粉膜中芦丁的控释研究
IF 1.4 4区 化学
Journal of the Brazilian Chemical Society Pub Date : 2023-08-25 DOI: 10.21577/0103-5053.20230045
Liane Carvalho, C. Bezerra, C. D. da Rocha, Letícia de Oliveira, Luna Vasconcelos, S. Santana
{"title":"Controlled Release of Rutin from Babassu Coconut Mesocarp Starch Films","authors":"Liane Carvalho, C. Bezerra, C. D. da Rocha, Letícia de Oliveira, Luna Vasconcelos, S. Santana","doi":"10.21577/0103-5053.20230045","DOIUrl":"https://doi.org/10.21577/0103-5053.20230045","url":null,"abstract":"Rutin is found in several plant sources and has therapeutic effects with excellent healing potential. Its use is restricted due to its low aqueous solubility, requiring a carrier matrix that allows an adequate delivery system. Biopolymer matrices can release the active ingredient in a controlled manner, keeping it within the therapeutic range and minimizing side effects. This study used babassu mesocarp starch films prepared by different routes as Arrabidaea brachypoda DC Bureau (AB) leaf extract carrier matrices to produce a controlled release system. The films were produced by the casting method, and the AB extract was incorporated in the proportion of 0.5% m/m of dry starch. The presence of the extract in the matrix was identified with Fourier transform infrared spectroscopy (FTIR) and X-ray diffractometry (XRD) data and functional analyses. The in vitro release of the AB extract was carried out in phosphate-buffered saline, pH 7.4, and adapted to the Korsmeyer-Peppas model, with coefficients of determination (R2 ) ≥ 0.9018. The release exponents (n) revealed that the release mechanism is diffusion controlled. Different kinetic constant values (k) indicated that the treatments employed allowed slower and more controlled release profiles, according to the route chosen for matrix preparation. Thus, the materials produced emerge as a new approach to releasing vegetable extracts.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68333338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
New Catalysts Derived from Natural Products as Highly Stereoselective Chiral Inductors for Diethylzinc Addition to Aromatic Aldehydes 天然产物衍生的高立体选择性手性诱导二乙基锌加成芳醛催化剂
IF 1.4 4区 化学
Journal of the Brazilian Chemical Society Pub Date : 2023-08-25 DOI: 10.21577/0103-5053.20230047
C. Wosch, Ricardo Labes, K. Salome, Vitor Melo, Renan R. Schorr, Palimécio Guerrero Jr., N. Lima, Gustavo Frensch, B. Maia, F. Marques
{"title":"New Catalysts Derived from Natural Products as Highly Stereoselective Chiral Inductors for Diethylzinc Addition to Aromatic Aldehydes","authors":"C. Wosch, Ricardo Labes, K. Salome, Vitor Melo, Renan R. Schorr, Palimécio Guerrero Jr., N. Lima, Gustavo Frensch, B. Maia, F. Marques","doi":"10.21577/0103-5053.20230047","DOIUrl":"https://doi.org/10.21577/0103-5053.20230047","url":null,"abstract":"Asymmetric addition of organozinc compounds to carbonyl groups is one of the most useful methods for the synthesis of alcohols with high enantioselectivity. There is a wide range of chiral catalysts, although their synthesis requires more than one step and not often readily available starting materials. In this work, chiral β-hydroxy oxazolines derived from (+)-camphor and (−)-fenchone were easily synthesized through a one-step method, with good yields. Both ligands were evaluated as catalysts for the stereoselective addition of diethylzinc to aromatic aldehydes. All ligands showed good catalytic activity, leading both to the preparation of the R enantiomer of chiral secondary alcohols. As ligand 2 provided slightly better enantioselectivities, it was used as chiral inductor for the addition of diethylzinc for a larger number of aldehydes, resulting in good to excellent yields (88-98%) and enantiomeric excess up to 96%.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68333720","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evaluation of the Metabolic Production from the Co-Culture of Saccharicola sp. and Botryosphaeria parva, an Endophytic Fungi Associated with Eugenia jambolana Lam. 糖胶菌和与叶根尼亚相关的内生真菌Botryosphaeria parva共培养代谢产物的评价。
IF 1.4 4区 化学
Journal of the Brazilian Chemical Society Pub Date : 2023-08-25 DOI: 10.21577/0103-5053.20230046
Mayra F. Costa, M. Borges, V. Chapla, C. Biasetto, Isabele R. Nascimento, V. Bolzani, Â. Araújo
{"title":"Evaluation of the Metabolic Production from the Co-Culture of Saccharicola sp. and Botryosphaeria parva, an Endophytic Fungi Associated with Eugenia jambolana Lam.","authors":"Mayra F. Costa, M. Borges, V. Chapla, C. Biasetto, Isabele R. Nascimento, V. Bolzani, Â. Araújo","doi":"10.21577/0103-5053.20230046","DOIUrl":"https://doi.org/10.21577/0103-5053.20230046","url":null,"abstract":"A new compound, (6R,7S,2E,4E)-6,7-dihydroxy-4,6-dimethylocta-2,4-dienoic acid (1), together with eight known compounds were isolated from the co-culture of Saccharicola sp. and Botryosphaeria parva, an endophytic fungi associated with Eugenia jambolana Lam. (Myrtaceae) plant species. The structures were elucidated by spectroscopic analysis of the one-dimensional (1D) and two-dimensional (2D) nuclear magnetic resonance (NMR) and mass spectrometry (MS) data as well as by comparison with literature data. The bioactivity (antioxidant and antifungal) of the crude EtOAc was evaluated. All crude extracts presented antioxidant activity and only the crude extract from the co-culture was active on the fungus Cladosporium sphaerospermum. This investigation contributed to the knowledge about the metabolic production of two endophytic fungi Saccharicola sp. and Botryosphaeria parva in co-culture, once, until the present date, there are no studies in the literature that report the understanding of the chemical interaction of both grown in the same environment.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"31 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68333527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Statistical Analysis of the Chemical Composition of Concrete Slurry Waste: A Case Study of Sedimentation Tanks from Concrete Batching Plants in Manaus-Brazil 混凝土浆料废料化学成分的统计分析:以巴西马瑙斯混凝土配料厂沉淀池为例
IF 1.4 4区 化学
Journal of the Brazilian Chemical Society Pub Date : 2023-08-25 DOI: 10.21577/0103-5053.20230034
Jéssica Raíssa Guimarães, Yves Nathan de Faria, Mateus de Oliveira, L. Manzato, Cláudia Silva
{"title":"Statistical Analysis of the Chemical Composition of Concrete Slurry Waste: A Case Study of Sedimentation Tanks from Concrete Batching Plants in Manaus-Brazil","authors":"Jéssica Raíssa Guimarães, Yves Nathan de Faria, Mateus de Oliveira, L. Manzato, Cláudia Silva","doi":"10.21577/0103-5053.20230034","DOIUrl":"https://doi.org/10.21577/0103-5053.20230034","url":null,"abstract":"Concrete slurry waste is a material removed from sedimentation tanks that receive water used to wash concrete mixer trucks and patios of concrete batching plants (CBP). The objectives of this study were to determine the chemical composition of this residue from three different producers, in three consecutive months and at different collection points using wavelength dispersive X-ray fluorescence, investigate the inconstancy of content through analysis of variance, compare the qualitative and quantitative results with the literature and discuss the possibility of inserting the material in the proposal of different authors. Twenty-two oxides and elements were identified; among them, five showed their incidence in a punctual way. The analysis of variance showed that there are significant differences in the concentration of components between batching plants, months and collection points. The comparison with the literature showed that CaO, Al2O3 and SiO2 are the majority, both in the samples under study and in the samples from different authors. However, the average amounts of CaO are higher in the waste sludge from the concrete batching plants in question and, consequently, if this material were reused in the same proposals as the authors, the products would possibly present different characteristics and performance.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68332868","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Physicochemical Properties of Superabsorbent Hydrogels Formed by Polyelectrolytic Complexation of Carboxymethylcellulose-Chitosan at Basic pH 羧甲基纤维素-壳聚糖在碱性pH下聚电解络合形成高吸水性凝胶的物理化学性质
IF 1.4 4区 化学
Journal of the Brazilian Chemical Society Pub Date : 2023-08-25 DOI: 10.21577/0103-5053.20230035
Gustavo Monteiro da Silva, I. Ferreira, M. Costa, Rafael Rocha
{"title":"Physicochemical Properties of Superabsorbent Hydrogels Formed by Polyelectrolytic Complexation of Carboxymethylcellulose-Chitosan at Basic pH","authors":"Gustavo Monteiro da Silva, I. Ferreira, M. Costa, Rafael Rocha","doi":"10.21577/0103-5053.20230035","DOIUrl":"https://doi.org/10.21577/0103-5053.20230035","url":null,"abstract":"High water consumption during irrigation is one of the main problems in agriculture. The preparation of a material that prolongs the water retention capacity of the soil is important. This article aimed to prepare superabsorbent hydrogels by the complexation of chitosan (CHI), with high degree of deacetylation (DD), and carboxymethylcellulose (CMC), with high degree of substitution (SD). Different parameters (concentration and polymeric solutions addition order, polysaccharides’ ratio, pH) were studied. Morphology, thermal stability, chemical composition, mechanical strength, and swelling kinetics of hydrogels in water were evaluated. A hydrogel formation mechanism was discussed and proposed. Results showed that most samples prepared at acid pH disintegrated during swelling test. The morphology of the hydrogels varied with the pH. It was obtained superabsorbent hydrogels (swelling > 400%) based on CMC (SD = 2.23) and CHI (DD = 92%), at basic pH, with good compression strength, and applicable as soil conditioner. The best sample was the one prepared with CMC:CHI = 1:2, polymeric solutions 1.5% m/v and pH 8.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68332938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular Modeling Studies of β-Sitosterol Extract from Miconia burchellii Triana (Melastomataceae) from Brazilian Cerrado 巴西塞拉多省布氏鼠茅中β-谷甾醇提取物的分子模拟研究
IF 1.4 4区 化学
Journal of the Brazilian Chemical Society Pub Date : 2023-08-25 DOI: 10.21577/0103-5053.20230040
Marianna C. Silva, Vitor Duarte, L. Sallum, G. Cunha, Jean M. F. Custódio, Allen Oliver, J. Peixoto, A. Menezes, H. Napolitano
{"title":"Molecular Modeling Studies of β-Sitosterol Extract from Miconia burchellii Triana (Melastomataceae) from Brazilian Cerrado","authors":"Marianna C. Silva, Vitor Duarte, L. Sallum, G. Cunha, Jean M. F. Custódio, Allen Oliver, J. Peixoto, A. Menezes, H. Napolitano","doi":"10.21577/0103-5053.20230040","DOIUrl":"https://doi.org/10.21577/0103-5053.20230040","url":null,"abstract":"The Brazilian Cerrado biome is considered one of the 25 hotspots worldwide that contain bioactive compounds due to its great biodiversity; however, the reduction of its native area over time due to the expansion of urbanization and agribusiness may have compromised knowledge of its biological variety. In this context, knowledge about Cerrado species can contribute to its biodiversity preservation. This study aims to describe the isolation, molecular architecture and theoretical calculations of the compound (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl -6-methylheptan-2-yl]-10,13 dimethyl 2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro1H-cyclopenta[a]phenanthren-3-ol, extracted from the Brazilian Cerrado Miconia burchellii plant. The supramolecular arrangement was described by Hirshfeld surface analysis, demonstrating the intermolecular interactions in the crystalline packing. The structure-property relationship shows the electrostatic potential map analysis, which reveals that the oxygen region is susceptible to electrophilic attack, and the frontier molecular orbital confirmed the kinetic stability of this compound. This study represents another step forward in the knowledge of compounds with pharmacological and medicinal properties extracted from the Cerrado.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2023-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68333541","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
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