Quimica Nova最新文献

A COMPUTATIONAL STUDY OF THE ANTIOXIDANT POWER OF EUGENOL COMPARED TO VITAMIN C 丁香酚与维生素c抗氧化能力的计算研究

IF 0.8 4区化学

Quimica Nova Pub Date : 2023-10-27 DOI: 10.21577/0100-4042.20230073

Hezha O. Rasul, Bakhtyar K. Aziz, G. Moran, L. Mendoza-Huizar, A. Belhassan, L. Candia, W. Villada, K. Sadasivam

引用次数: 0

UTILIZAÇÃO DE MODELOS IN SILICO PARA AVALIAÇÃO DA TOXICIDADE DE RESÍDUOS DE AGROTÓXICOS, FÁRMACOS E METABÓLITOS EM ÁGUAS NATURAIS 利用硅模型评价天然水中农药残留、药物和代谢物的毒性

IF 0.8 4区化学

Quimica Nova Pub Date : 2023-10-27 DOI: 10.21577/0100-4042.20230062

M. Alves, Lívia Streit, T. Pizzolato

{"title":"UTILIZAÇÃO DE MODELOS IN SILICO PARA AVALIAÇÃO DA TOXICIDADE DE RESÍDUOS DE AGROTÓXICOS, FÁRMACOS E METABÓLITOS EM ÁGUAS NATURAIS","authors":"M. Alves, Lívia Streit, T. Pizzolato","doi":"10.21577/0100-4042.20230062","DOIUrl":"https://doi.org/10.21577/0100-4042.20230062","url":null,"abstract":"WORKFLOW OF IN SILICO MODELS TO EVALUATE THE TOXICITY OF PESTICIDE RESIDUES, DRUGS AND METABOLITES IN NATURAL WATERS. Constantly we have to deal with an exponential increase in the amount of different chemical compounds that industries synthesize and manufacture, such as drugs, pesticides, persistent organic pollutants, preservatives, and personal hygiene products. Many of these chemical substances are biologically active and interact with biomolecules, such as proteins, through specific mechanisms that lead to different biological responses. Due to the inherent risk of many compounds to the environment and to humans, their toxicological activities must be evaluated. In order to evaluate the biological activity of molecules, three types of experiments can be used: in vivo (e.g., animal tests); in vitro (e.g., cell tissue culture); and in silico simulations. In vivo and in vitro experiments are time-consuming and expensive processes, in addition to causing ethical discussions and debates. An alternative to avoid these setbacks is the use of in silico models. The scientific community thus begins to use in silico models as a possible alternative, developing a large number of models and strategies capable of predicting the toxicological properties of several chemical compounds. This review discusses methods that employ in silico models to assess and predict the possible effects of contaminants found in natural waters.","PeriodicalId":49641,"journal":{"name":"Quimica Nova","volume":"48 11 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68272345","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

ATIVAÇÃO DE COMPOSTO ORGÂNICO COM ÁCIDO FOSFÓRICO E OS EFEITOS NA ADSORÇÃO DE Pb E Cd 磷酸活化有机化合物及其对铅、镉吸附的影响

IF 0.8 4区化学

Quimica Nova Pub Date : 2023-10-27 DOI: 10.21577/0100-4042.20230060

Giulia Coltro, J. Lima, O. Pejon, Valéria Rodrigues

{"title":"ATIVAÇÃO DE COMPOSTO ORGÂNICO COM ÁCIDO FOSFÓRICO E OS EFEITOS NA ADSORÇÃO DE Pb E Cd","authors":"Giulia Coltro, J. Lima, O. Pejon, Valéria Rodrigues","doi":"10.21577/0100-4042.20230060","DOIUrl":"https://doi.org/10.21577/0100-4042.20230060","url":null,"abstract":"ACTIVATION OF ORGANIC COMPOST WITH PHOSPHORIC ACID AND THE EFFECTS ON Pb AND Cd ADSORPTION. Application of adsorbents derived from waste in contaminated areas remediation is aligned with sustainable development goals and circular economy principles. As chemical activation can result in increased adsorption capacity, it is an alternative to improve the performance of materials and enable their use. This study evaluated whether activated compost derived from the organic fraction of municipal solid waste would be an efficient and low-cost adsorbent. Chemical activation was performed by impregnating 1 mol L-1 of phosphoric acid for 12 h at 25 °C. Characterization and batch equilibrium tests were carried out to confirm if chemical activation would positively affect the retention of lead (Pb) and cadmium (Cd). Surface functional groups and minerals were verified through Fourier Transform Infrared Spectroscopy (FTIR) and X-Ray Diffractometry (XRD) before and after batch equilibrium test. Removal percentages ranged from 52.49 to 91.22% for Pb (initial concentrations of 20.11 to 889.20 mg L-1) and from 13.33 to 87.13% for Cd (initial concentrations from 1.56 to 667.50 mg L-1). Compared to the original material, activation did not increase Cd adsorption capacity. However, was observed an improvement in adsorption performance for Pb between 76.86 and 443.30 mg L-1. The Langmuir isotherm best fitted the experimental data obtained both for Pb and Cd.","PeriodicalId":49641,"journal":{"name":"Quimica Nova","volume":"1 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68272262","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

RGB-LED-PHOTOMETER AND THE DIGITAL IMAGE-BASED METHOD USING A SMARTPHONE FOR CHEMISTRY AND PHYSICS TEACHING rgb光度计和基于数字图像的方法，使用智能手机进行化学和物理教学

IF 0.8 4区化学

Quimica Nova Pub Date : 2023-10-27 DOI: 10.21577/0100-4042.20230065

V. D. dos Santos, Wevylla de Oliveira, J. P. de Almeida, M. Foguel, W. Suarez, Josiane de Oliveira

{"title":"RGB-LED-PHOTOMETER AND THE DIGITAL IMAGE-BASED METHOD USING A SMARTPHONE FOR CHEMISTRY AND PHYSICS TEACHING","authors":"V. D. dos Santos, Wevylla de Oliveira, J. P. de Almeida, M. Foguel, W. Suarez, Josiane de Oliveira","doi":"10.21577/0100-4042.20230065","DOIUrl":"https://doi.org/10.21577/0100-4042.20230065","url":null,"abstract":"This work describes the analysis of molecular spectroscopy in the UV/Vis region, as well as the study of transmittance, absorption, and reflectance phenomena in an undergraduate class using an LED (light emitting diodes)-photometer and digital image-based (DIB) method using a smartphone to compare with a benchtop spectrophotometer and literature data employing paired T-test for 95% confidence. The novelties of this work are focused on the use of simple, low-cost, and portable analytical instrumentation, based on an RGB-LED photometer and DIB using a smartphone, for teaching Chemistry to undergraduate classes. Moreover, discussions were held on concepts related to the Beer-Lambert law, spectroscopy, pH, equilibrium shift, and calculation for determining the equilibrium constant and pKa of bromothymol blue, which was used as proof of concept. The advantages are the use of low-cost instrumentation for teaching Chemistry, students’ access to concepts, such as radiation source, photodetector, transmittance calculation from analog data, regulation of the power of the light emitted by the LED, and details to understand the interaction between matter and light were described by undergraduate students in Physics and Chemistry throughout the course of Experiments in Thermodynamic and Chemical Equilibrium. The better understanding of theoretical concepts and the possibility of taking the RGB-LED-photometer and DIB instrumentation to schools, exhibitions, science fairs, and Chemistry teaching meetings were pointed out by students as the main advantages of the instrumentation and methods described.","PeriodicalId":49641,"journal":{"name":"Quimica Nova","volume":"1 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68272511","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

INTELIGÊNCIA ARTIFICIAL E ENSINO DE QUÍMICA: UMA ANÁLISE PROPEDÊUTICA DO CHATGPT NA DEFINIÇÃO DE CONCEITOS QUÍMICOS 人工智能与化学教学:化学概念定义中的CHATGPT初步分析

IF 0.8 4区化学

Quimica Nova Pub Date : 2023-10-27 DOI: 10.21577/0100-4042.20230059

Bruno Leite

{"title":"INTELIGÊNCIA ARTIFICIAL E ENSINO DE QUÍMICA: UMA ANÁLISE PROPEDÊUTICA DO CHATGPT NA DEFINIÇÃO DE CONCEITOS QUÍMICOS","authors":"Bruno Leite","doi":"10.21577/0100-4042.20230059","DOIUrl":"https://doi.org/10.21577/0100-4042.20230059","url":null,"abstract":"ARTIFICIAL INTELLIGENCE AND CHEMISTRY TEACHING: A PROPAEDEUTIC ANALYSIS OF CHATGPT IN CHEMICAL CONCEPTS DEFINING. The use of artificial intelligence (AI) in education is a current topic and in Chemistry teaching it has the potential to offer some benefits. This article is the first attempt to show that activities involving Chemistry can be accelerated with the help of AI. This is a propaedeutic study that aimed to analyze the contributions of the ChatGPT AI in defining chemical concepts. The research was conducted in the virtual environment of the chatbot and was carried out in four stages. The results show that ChatGPT can be used in Chemistry teaching as an aid to the teaching and learning process. Additionally, depending on the chemical concept, AI provided coherent answers but could lead students to difficulties in understanding. Finally, the use of ChatGPT in Chemistry teaching needs to be guided by a process of reflection, so that from the AI’s responses, students present critical thinking, the teacher considers it as just another resource in Chemistry teaching, besides other actions that can be developed in Chemistry teaching to ensure that the ChatGPT AI is used ethically and responsibly.","PeriodicalId":49641,"journal":{"name":"Quimica Nova","volume":"4 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68272699","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

VOZES DISCENTES DO CURSO DE LICENCIATURA EM QUÍMICA DA UFRGS: UMA ANÁLISE SOBRE A PERSPECTIVA CURRICULAR UFRGS化学学位学生的声音:课程视角的分析

IF 0.8 4区化学

Quimica Nova Pub Date : 2023-10-27 DOI: 10.21577/0100-4042.20230070

André Slaviero, Aline Ponzoni, M. Pazinato

{"title":"VOZES DISCENTES DO CURSO DE LICENCIATURA EM QUÍMICA DA UFRGS: UMA ANÁLISE SOBRE A PERSPECTIVA CURRICULAR","authors":"André Slaviero, Aline Ponzoni, M. Pazinato","doi":"10.21577/0100-4042.20230070","DOIUrl":"https://doi.org/10.21577/0100-4042.20230070","url":null,"abstract":"THE STUDENT VOICES OF THE CHEMISTRY DEGREE COURSE AT UFRGS: AN ANALYSIS OF THE CURRICULAR PERSPECTIVE. The reflections and data presented and discussed in this text represent a portion of the conclusions after an investigation carried out in a master’s research, whose focus was on understanding the curriculum of the training course for chemistry teachers in effect since 2017/2 at UFRGS. The study reported in this article consists of the analysis of the responses obtained from undergraduates through the application of questionnaires. The emphasized issues concern the structure of the course, its disciplines, didactic procedures, teaching strategies, materials, evaluation forms and other aspects aimed at the contribution of specific, pedagogical, and articulating disciplines in the formation of chemical educators. The results indicate maintenance of a curricular matrix that favors academic content taught in the traditional way, but with the inclusion of disciplines characterized by future teachers as essential to the formation of their teaching identity, pedagogical autonomy, and professional development. In addition, there is a disparity between the didactic procedures followed in the different disciplines, which indicates aspects to be prioritized in future reconfigurations of the curricular matrix.","PeriodicalId":49641,"journal":{"name":"Quimica Nova","volume":"1 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68273006","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

SENSITIVE SPECTROPHOTOMETRIC DETERMINATION OF TRIPROLIDINE HYDROCHLORIDE DRUG IN THE CAPSULES VIA ION PAIR COMPLEX FORMATION 离子对络合物形成灵敏分光光度法测定盐酸曲普利定胶囊中药物含量

IF 0.8 4区化学

Quimica Nova Pub Date : 2023-10-27 DOI: 10.21577/0100-4042.20230068

S. Abdulrahman, Jalal Qazzan

引用次数: 0

ALGINATE COATED MgO-NPs IMPROVES THE STABILITY OF Kluyveromyces lactis β-GALACTOSIDASE FOR BIOTECHNOLOGICAL APPLICATIONS 海藻酸盐包被的MgO-NPs提高了克鲁维酵母β-半乳糖苷酶的稳定性，可用于生物技术应用

IF 0.8 4区化学

Quimica Nova Pub Date : 2023-10-27 DOI: 10.21577/0100-4042.20230071

S. Ansari, Rukhsana Satar, N. Ikram, M. Awais

{"title":"ALGINATE COATED MgO-NPs IMPROVES THE STABILITY OF Kluyveromyces lactis β-GALACTOSIDASE FOR BIOTECHNOLOGICAL APPLICATIONS","authors":"S. Ansari, Rukhsana Satar, N. Ikram, M. Awais","doi":"10.21577/0100-4042.20230071","DOIUrl":"https://doi.org/10.21577/0100-4042.20230071","url":null,"abstract":"The current study was undertaken to immobilize Kluveromyces lactis β-galactosidase on alginate coated magnesium oxide nanoparticles (ACMONPs). Transmission electron microscopy showed that MgO-NPs synthesized by wet chemical approach were of 27 nm size and spherical in shape. Excellent biocompatibility of sodium alginate resulted in 90% immobilization yield for β-galactosidase due to covalent attachment. Soluble and immobilized β-galactosidase exhibited its pH and temperature-optima at pH 7.0 and at 40 oC, respectively. However, the enzyme attached to ACMONPs enhanced its activity at higher and lower pH and temperature ranges, in contrast to enzyme in solution. ACMONPs bound enzyme displayed greater enzyme activity under the effect of galactose mediated product inhibition as well as in reusability experiment. Our study indicated that 88% lactose was hydrolyzed by β-galactosidase immobilized on ACMONPs at 40 oC as compared to 71% by soluble enzyme under identical temperature in controlled batch reactors. Hence, this nanomatrix can find its potential application in continuous packed-bed reactors for obtaining lactose-free dairy products.","PeriodicalId":49641,"journal":{"name":"Quimica Nova","volume":"10 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68273068","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

RECENTES AVANÇOS NA ADIÇÃO ELETROFÍLICA DE ORGANOCALCOGÊNIOS A ALQUENOS 亲电添加有机硫到烯烃的最新进展

IF 0.8 4区化学

Quimica Nova Pub Date : 2023-10-09 DOI: 10.21577/0100-4042.20230045

L. Gomes, Vanessa Nascimento

{"title":"RECENTES AVANÇOS NA ADIÇÃO ELETROFÍLICA DE ORGANOCALCOGÊNIOS A ALQUENOS","authors":"L. Gomes, Vanessa Nascimento","doi":"10.21577/0100-4042.20230045","DOIUrl":"https://doi.org/10.21577/0100-4042.20230045","url":null,"abstract":"RECENT ADVANCES IN THE ELECTROPHILIC ADDITION OF CHALCOGEN ATOMS TO ALKENES. Organochalcogen compounds (containing S, Se and Te) are interesting from biological point of view, but also in their use as intermediates in obtaining complex molecules or even for exploring their properties. In this way, chalcogen electrophiles are very powerful reactants and can be added to alkenes to form a three-membered intermediate called chalcogeniranium ion. This specie reacts with different nucleophiles to undergo a series of molecules containing chalcogens with interesting properties. The addition of electrophiles from chalcogens to alkenes is one of the oldest reactions in the field of the chemistry of these compounds and because of this many modifications have already been explored. Among them, methodologies that make use of transition metals to the most recent ones exploring aspects of Green Chemistry. This review starts with an overview of the background involved in electrophilic addition reactions of organochalcogenic compounds in alkenes and then, describes the recent methodologies leading to the synthesis of useful molecules and hoping that it will be beneficial to provoke further research and reflection in this field.","PeriodicalId":49641,"journal":{"name":"Quimica Nova","volume":"1 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68271895","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

ELECTRON WITHDRAWING GROUP EFFECT ON BIOLOGICAL ACTIVITIES OF PYRIMIDINE HYBRIDS AS POTENTIAL ANTI-MATRIX METALLOPROTEINASE-7 吸电子基团对嘧啶杂合体潜在抗基质金属蛋白酶活性的影响

IF 0.8 4区化学

Quimica Nova Pub Date : 2023-10-09 DOI: 10.21577/0100-4042.20230055

A. Oyebamiji, S. Akintelu, K. Odelade, B. Adetuyi, E. Akintayo, C. Akintayo, B. Semire, J. Babalola

{"title":"ELECTRON WITHDRAWING GROUP EFFECT ON BIOLOGICAL ACTIVITIES OF PYRIMIDINE HYBRIDS AS POTENTIAL ANTI-MATRIX METALLOPROTEINASE-7","authors":"A. Oyebamiji, S. Akintelu, K. Odelade, B. Adetuyi, E. Akintayo, C. Akintayo, B. Semire, J. Babalola","doi":"10.21577/0100-4042.20230055","DOIUrl":"https://doi.org/10.21577/0100-4042.20230055","url":null,"abstract":"We investigated the effect of both electron donating group and e//lectron withdrawing group on biological activity of pyrimidine-based compounds as metalloproteinase-7 inhibitors and predicting a library of drug-like compounds with potent cytotoxicity using in silico approach. The selected compounds were optimized and subjected to both docking as well as absorption, distribution, metabolism, excretion and toxicity (ADMET) analyzes. We observed that the addition of electron withdrawing group (–CF3) to the predicted pyrimidine-based compound induced a radical improvement in the hydrogen bond strength with Leu181 and Ala182 in matrix metalloproteinase-7. Also, communal orientation of 2-mercapto-4-(3-(trifluoromethyl)phenyl)-6-((4-(trifluoromethyl)phenyl)amino) pyrimidine-5-carbonitrile (PC10) and matrix metalloproteinase-7 showed improved binding tendency with calculated binding affinity value of −10.2 kcal mol-1 than other studied compounds. Our findings may open door for the design and development of library of efficient pyrimidine-based drug-like compounds as potential anti-cancer agents.","PeriodicalId":49641,"journal":{"name":"Quimica Nova","volume":"14 1","pages":""},"PeriodicalIF":0.8,"publicationDate":"2023-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68272469","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