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Molecularly imprinted polymers for illicit drug detection: A review of computational and synthesis methods

Talanta 2025年 294卷 128220页

作者： Neres, Lariel Chagas da Silva Khan, Sabir Zeb, Shakeel Sotomayor, Maria del Pilar Taboada Calvo-Marzal, Percy SP Araraquara14801-970 Brazil Department of Chemistry University of Central Florida OrlandoFL32816 United States Technological Development Center—CDTec Postgraduate Program in Materials Science and Engineering—PPGCEM Federal University of Pelotas—UFPel RS Pelotas96010-610 Brazil School of Chemistry and Chemical Engineering Jiangsu University Zhenjiang212013 China

This review discusses the current state of molecularly imprinted polymers (MIPs) used for drug extraction and quantification. It begins with an introduction to MIP synthesis techniques that utilize illegal drugs as templates. The subsequent sections explore applications, focusing on the detection of illegal narcotics. The advantages and limitations of MIPs receive detailed examination. A comprehensive literature survey then covers various classes of illicit drugs, including opioids, stimulants, cannabinoids, and hallucinogens. Notably, the review highlights the role of computational simulations, including density functional theory (DFT), in optimizing MIP fabrication and enhancing performance. The review concludes with a discussion on the challenges related to the lack of standard parameters for selectivity, the need for robust characterization methods, and the pros and cons of using nanomaterials in MIPs. Recommendations for resolving these issues and potential future developments aimed at broadening the application scope in relevant fields are presented. Overall, this review serves as a valuable resource for researchers involved in the development and application of illicit drug detection technologies using molecularly imprinted polymers. © 2025 Elsevier B.V.

关键词： Density functional theory

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Integrating computational and experimental insights into osmolyte-driven activation of Geobacillus kaustophilus L-asparaginase for acrylamide mitigation

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Journal of Molecular Liquids 2025年 423卷

作者： Özdemir, F.İnci Servili, Burak Demirtaş, Özge Şükür, Gözde Tülek, Ahmet Yildirim, Deniz Gebze Technical University Department of Molecular Biology and Genetics Kocaeli Gebze41400 Turkey Kadir Has University of Science and Engineering Bioinformatics and Genetics Program İstanbul Fatih35430 Turkey Iğdır University Postgraduate Education Institute Department of Bioengineering and Sciences Iğdır Merkez76000 Turkey Cukurova University Faculty of Ceyhan Engineering Department of Chemical Engineering Adana Ceyhan01950 Turkey

Osmolytes play a critical role in enhancing the stability and activity of enzymes for industrial applications. This study systematically investigated the effects of various osmolytes on the activity, optimal pH, temperature, stability, metal ion effects, storage, and acrylamide mitigation performance of L-asparaginase from the thermophilic Geobacillus kaustophilus (GkASNase). The experimental findings were further supported by computationally integrated tools such as homology modeling, docking, and molecular dynamics (MD) simulations. Among the selected osmolytes (maltose, sorbitol, trehalose, glycine, and sucrose), GkASNase showed the highest stability during 30 days of storage in the presence of maltose and arginine. Maltose increased GkASNase activity approximately 2-fold at 37 °C and 55 °C. In the presence of osmolytes, the Km values of GkASNase decreased and the Vmax values increased compared to controls at 37 °C and 55 °C. In the presence of osmolytes, the acrylamide mitigation performance of GkASNase increased by 1.7-fold in a 15 min reaction. The computational analysis indicates that L-asparagine as substrate enhances protein compactness and stability, while arginine as osmolyte increases flexibility and optimizes water distribution around the enzyme. These findings provide novel insights into enzyme stabilization that have implications for therapeutic and biotechnological applications. © 2025 Elsevier B.V.

关键词： Maltose

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Advanced landfill leachate treatment: Sequential electrocoagulation and electrooxidation system for efficient remediation

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Journal of Water Process engineering 2025年 74卷

作者： Justen, Nicóli Borba, Fernando H. Mayer, Ildemar Seibert, Daiana Inticher, Jonas J. Ferreira Piazzi Fuhr, Ana C. Carissimi, Elvis Leichtweis, Jandira Postgraduate Program of Environment and Sustainable Technologies Federal University of Fronteira Sul Av. Jacob Reinaldo Haupenthal 1580 RS Cerro Largo 97900-000 Brazil Postgraduate Program of Chemical Engineering West Paraná State University Rua da Faculdade 645 Jd. Santa Maria PR Toledo 85903-000 Brazil Materials Science and Engineering Graduate Program Federal University of Pelotas 1 Gomes Carneiro St. RS Pelotas 96010-610 Brazil Department of Sanitation and Environmental Engineering Federal University of Santa Maria Av. Roraima 1000 RS Santa Maria 97105-000 Brazil

The treatment of concentrated landfill leachate generated by nanofiltration and reverse osmosis processes represents a significant challenge. This concentrate is characterized by high concentrations of heavy metals, contaminants of emerging concern, dissolved salts, and organic compounds. In this study, a novel advanced treatment system integrating an Electrocoagulation Reactor with a subsequent electrooxidation process was proposed. Two anode/cathode arrangements were evaluated: electrocoagulation followed by electrooxidation with “boron-doped diamond” and steel electrodes, and electrocoagulation followed by electrooxidation with “boron-doped diamond” and aluminum electrodes, focusing on their effectiveness in degrading contaminants and improving the quality of the treated concentrated landfill leachate. In order to monitor the efficiency of the electrocoagulation process and integrated systems, the degradation of the physicochemical parameters of absorbance at 254 nm, total organic carbon, and turbidity were investigated. Within the best performance, acute toxicity indices (Artemia salina - LC50) were determined and possible degradation and/or formation of contaminants of emerging concern were identified by gas chromatography–mass spectrometry (GC–MS). The results indicated the mineralization of 73 % of total organic carbon and 25 % of total nitrogen, an increase in the biodegradability fraction (BOD5/COD) of the concentrated landfill leachate from 0.18 to 0.35, as well as a significant reduction in toxicity (LC50 of 54.4 %), demonstrated by Artemia salina bioassays. The reduction in toxic potential was also observed in the by-product analysis by GC–MS, which indicated the removal of emerging contaminants such as benzene, 2-(2-methoxy-1-propenyl)-1,3,5-trimethylbenzene, benzothiazole, 2-(methylthio) and phenol, 2,2′-methylenebis[6-(1,1-dimethylethyl)-4-methyl-. These findings highlight that the integration of the electrocoagulation process with electrooxidation us

关键词： Concentrated landfill leachate Contaminants of emerging concern Electrocoagulation Electrooxidation

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Temporal hydrogeochemical evolution of surface water and groundwater in a karst system discharging into a continental-type Ramsar site in the Huasteca Potosina, Mexico

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Environmental Science and Pollution Research 2025年第7期32卷 3912-3950页

作者： Del Carmen Cordova Molina, Cynthia Ortiz Enriquez, Octavio Alfaro-De la Torre, Ma. Catalina Reyes Agüero, Juan Antonio Cardona Benavides, Antonio Multidisciplinary Graduate Program in Environmental Sciences Autonomous University of San Luis Potosi Av. Manuel Nava 201 SLP San Luis Potosí Mexico Engineering Faculty Autonomous University of San Luis Potosi Research and Postgraduate Center Av. Manuel Nava 8 SLP San Luis Potosí Mexico Faculty of Chemical Sciences Autonomous University of San Luis Potosi Av. Manuel Nava 8 SLP San Luis Potosí Mexico Desert Areas Research Institute Autonomous University of San Luis Potosi Altair 200 Col. del Llano SLP San Luis Potosí Mexico Earth Sciences Engineering Faculty Autonomous University of San Luis Potosi Av. Manuel Nava 8 SLP San Luis Potosí Mexico

Ecosystems such as wetlands have karst groundwater as their primary source of preserving their services and functions. Karst systems are complex hydrogeological systems that are difficult to study because of their complicated functioning mechanism, which requires an interdisciplinary effort based on hydrodynamic assessment and characterization of the hydrogeology of the system. The study area is the Ramsar wetland Ciénaga de Tamasopo (Mexico), which is dependent on the discharge of karst groundwater that is affected by water extraction of extensive sugarcane agriculture and is also the main water source for the rural towns. Hydrogeochemical and isotopic tools further suggest that at least two distinct sources contribute to the groundwater composition in the Ciénaga de Tamasopo basin. One corresponds to meteoric water recharging the aquifer through karst structures of the El Abra Fm. and Tamasopo Fm. inferring a local flow with an isotopic composition of δ18O (− 4.75 to − 4.20‰) and δ2H (− 29.12 to − 23.86‰). The second is associated with regional-intermediate flow, indicating that the water has an enrichment of heavy δ18O (− 6.90 to − 6.65‰) and δ2H (− 41.37 to − 40.41‰) isotopes circulating in the Guaxcamá Fm. EC and temperature variations were evaluated, determining that the EC tends to increase in the rainy season because of the mixing of local and intermediate flows and that there is evidence of temperature increase. The chemical analysis identified the dominant processes in this karst system as dissolution–precipitation of calcite, dolomite, and gypsum by water–rock interaction, mixing, and evaporation. This study facilitated the development of a conceptual model for understanding groundwater movement in warm and sub-humid climate karst systems. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2025.

关键词： Wetlands

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Blue light-enhanced Desmodesmus sp. biomass yield in requirement opposite for high yields of macronutrient starvation-based lipid or nutritional excess-based pigment using red light

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Aquaculture 2025年 606卷

作者： Módenes, Aparecido Nivaldo Trigueros, Daniela Estelita Goes da Cruz, Tainá Michelle Espinoza-Quiñones, Fernando Rodolfo de Souza Braniz, Taysa Gonçalves, Vanessa Daneluz Schuelter, Adilson Ricken Postgraduate Program of Chemical Engineering Western Parana State University – UNIOESTE Rua Guaira 3141 Jd. La Salle PR Toledo 85903-000 Brazil Department of Environment State University of Maringá - UEM Avenida Ângelo Moreira da Fonseca 1800 PR Umuarama 87506-370 Brazil Postgraduate Program of Agricultural Engineering Western Parana State University – UNIOESTE Rua Universitária 2069 Jd. Universitário PR Cascavel 85819-110 Brazil

The present work has aimed to optimize the amounts of lipids, carotenoids, and chlorophylls yielded by microalga Desmodesmus sp. in photobioreactors, performing suitable changes in nutritional and colored light source conditions. The enhancement of byproduct yields was also addressed, based on white and colored lights. 16-day algal growth kinetic tests were performed, testing white, blue, red, and green lights. Based on the Response Surface Methodology (RSM), a 3²-factorial design was applied, combining suitable changes in concentration factors of both primary nutrients K₂HPO₄ and NaNO₃. A significant improvement in the production of carotenoids, chlorophylls, and lipids in a red-light-based illuminance was observed. Finally, increasing the amounts of K₂HPO₄ and NaNO₃ in a red light environment allowed the attainment of the highest yields of carotenoids and chlorophylls, in contrast with a high yield of lipids due to applying nutritional stress with an amount decrease of K₂HPO₄ and NaNO₃. © 2025 Elsevier B.V.

关键词： Colored LED lights Macronutrient changes Microalga Desmodesmus sp. Mineral nutrient medium Pigments and lipids yields

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Increased corrosion resistance of steel substrates coated with epoxy resin/ZnO/Fe 2 O 3 obtained from electric arc furnace dust recovery

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Journal of Materials Research and Technology 2025年 36卷 9462-9472页

作者： Mário Andrean Macedo Castro Tanara Caroline Nunes Nicácio Antonio Carlos do Nascimento Santos José Eudes Lima Santos Luis David Loor-Urgilés Antonio Eduardo Martinelli Fabiana Villela da Motta Mauricio Bomio LSQM–Laboratory of Chemical Synthesis of Materials Department of Materials Engineering Federal University of Rio Grande do Norte – UFRN P.O. Box 1524 Natal RN Brazil Institute of Chemistry Federal University of Rio Grande do Norte 59078-970 Natal RN Brazil Postgraduate Program in Materials Science and Engineering Federal University of Rio Grande do Norte 59078-900 Natal RN Brazil

The sustainable management of metal-rich industrial wastes, such as electric arc furnace dust (EAFD), remains a critical challenge for the steel industry. Although previous studies have investigated metal recovery routes and their application in functional materials, few have explored the reuse of these wastes as active components in anticorrosive coatings. This work proposes an innovative approach for valorizing EAFD, recovering iron (Fe 2 O 3 ) and zinc (ZnO) oxides through acid leaching, basic precipitation, and heat treatment. After recovery, mixed ZnO/Fe 2 O 3 oxides were prepared in different proportions and incorporated as nanofillers in an epoxy matrix, creating a hybrid coating aimed at protecting carbon steel against corrosion. The obtained materials were characterized by XRF, XRD, FTIR, SEM, and BET analysis, while the mechanical and anticorrosive properties were evaluated by Vickers hardness tests, Potentiodynamic Polarization and Electrochemical Impedance Spectroscopy. After 240 h of immersion in saline solution and 360 h of Salt-spray test, the coating with the highest Fe 2 O 3 content demonstrated superior performance, reducing the corrosion rate by up to 100 times and increasing the load transfer resistance by up to 80 times. The contribution of this study lies in both the proposal of a new cycle for reusing steel waste and in demonstrating a viable route for developing high-performance anticorrosive coatings with potential for industrial application in sectors such as oil and gas. The combination of waste recovery and functional improvement of the material positions this study as a technologically and environmentally relevant solution.

关键词： EAFD ZnO Fe 2 O 3 Epoxy resin Anti-corrosive coatings

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Assistive technology with device for self-inflating bag in neonatology

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Research on Biomedical engineering 2025年第2期41卷

作者： Marcelino, Ana Carolina Rodovanski, Giovana Pascoali Bonetti, Karoline Panes, Caio Rabinovich de Almeida Martins, Fernando Moran, Cristiane Aparecida Araranguá Brazil Graduate Program in Neurosciences and Behavior Department of Experimental Psychology of the Institute of Psychology-University of São Paulo Sao Paulo Brazil Araranguá Brazil Computer Engineering Instituto Mauá de Tecnologia São Caetano do Sul Brazil Electronic Engineering and Computing with Emphasis on Electronic Devices and Systems at Instituto Tecnológico de Aeronáutica–ITA São Caetano do Sul Brazil Department of Physiotheraphy and at the Postgraduate Program in Rehabilitation Science of the Federal University of Santa Catarina-UFCS Ararangua Brazil

Purpose: The objectives of this study were to create a device with technological development of the self-inflating bag (SIB) equipment to measure the variables tidal volume, peak inspiratory pressure, and inspiratory flow and to evaluate the knowledge of undergraduate students in handling the SIB. To reduce the risks of mortality, length of hospital stay, and infections, SIB is a resource used to ventilate the patient through the inflation of the device, but it is not capable of measuring the ventilatory parameters. Excess ventilation and incorrect handling of the bag can cause lung injury in newborns. Therefore, measuring these parameters can prevent lung injury resulting from inadequate ventilation. Method: This is a cross-sectional and experimental study, with the development of a device SIB that allows the evaluation of variables of neonatal respiratory mechanics that were tested with an artificial lung. It was approved by the Research Ethics Committee and the research was developed in three stages: the first represents the search for scientific articles for the consensus of neonatal ventilatory variables for the construction of the SIB parameters;the second stage depicts the technological development of a device capable of monitoring such variables through the SIB. In the third stage, the content validation of the device with the handling of the SIB was carried out by students of medicine and physiotherapy courses of Brazil. Results: In this work, a device that analyzes the values of the main ventilatory parameters in neonatology was developed and to generate a safety range for the use of the device, curves with a tolerance of 10% up and down were created. All electronic components were coupled to the equipment, with a display that transmits the parameter values. The web page can be used on a cell phone, tablet, computer, or SmartTv, as long as it is connected to the "RespiratorIoT_AP" network. Among the 29 participants in the study, 8 said they were familiar w

关键词： Students

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Coupled effects of morphology/length scale of the microstructure and microsegregation on the corrosion behaviour of a single-phase Zn-1wt%Cu alloy

Next Materials

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Next Materials 2025年 8卷

作者： Miranda, Romulo S. Vida, Talita Ligeiro, Henrique S. Cheung, Noé Simões, Fábio R. Garcia, Amauri Brito, Crystopher Postgraduate Program in Engineering São Paulo State University Guaratinguetá Brazil Department of Aeronautical Engineering School of Engineering/São Paulo State University São João da Boa Vista Brazil Department of Manufacturing and Materials Engineering University of Campinas Campinas Brazil Institute of Marine Science Federal University of São Paulo Santos Brazil

Zn-Cu alloys are promising for biomaterials due to their unique properties. Unlike most metallic alloys, Zn-Cu exhibits a partition coefficient greater than 1, leading to solvent segregation. This study aims to explore how microsegregation and cellular microstructure affect the corrosion behaviour of a Zn-1wt%Cu alloy. Three specimens, with cellular spacings of approximately 8, 16, and 32 µm, were extracted from a directionally solidified casting. Electrochemical Impedance Spectroscopy and Potentiodynamic Polarization techniques were used to assess the corrosion performance in NaCl solutions. The results showed that coarser cellular structures demonstrated higher corrosion resistance, evidenced by greater charge transfer resistances and lower current densities. Corrosion initiated at the Cu-poor cellular boundaries, acting as anodic regions, and became more severe in finer microstructures. In contrast, larger cells with fewer boundaries exhibited less generalised corrosion, confirming that microstructural coarsening improves corrosion resistance. © 2025 The Authors

关键词： Biodegradable Zn-Cu alloys Corrosion behaviour in NaCl Electrochemical performance of biomaterials Galvanic corrosion mechanisms Microstructural refinement

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“Is It Future or Is It Past?”: From Self-contained Microtasks to AI-driven Collaborative Crowdsourcing

“Is It Future or Is It Past?”: From Self-contained Microta...

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Human-Computer Interaction, Optimization and Robotic Applications (HORA), International Congress on

作者： Daniel Schneider Marcos Antonio De Almeida Ramon Chaves Benjamim Fonseca Hesam Mohseni António Correia Postgraduate Program in Informatics (PPGI) Federal University of Rio de Janeiro Rio de Janeiro Brazil Systems Engineering and Computer Science Program Federal University of Rio de Janeiro Rio de Janeiro Brazil INESC TEC and University of Trás-os-Montes e Alto Douro Vila Real Portugal Faculty of Information Technology University of Jyväskylä Jyväskylä Finland

ISBN: (数字)9798331510886

ISBN: (纸本)9798331510893

Interest in artificial intelligence (AI)-driven crowd work has increased during the last few years as a line of inquiry that expands upon prior research on microtasking to represent a means of scaling up complex tasks through AI mediation. Despite the increasing attention to the macrotask phenomenon in crowdsourcing, there is a need to understand the processes, elements, and constraints underlying the infrastructural and behavioral aspects in such form of crowd work when involving collaboration. To this end, this paper provides a first attempt to characterize some of the research conducted in this direction to identify important paths for an agenda comprising key drivers, challenges, and prospects for integrating human-centered AI in collaborative crowdsourcing environments.

关键词： Crowdsourcing Human computer interaction Collaboration Artificial intelligence Mediation Robots Optimization

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Reuse of sludge from photo-Fenton process and further application as a catalyst in electrochemical processes for the treatment of landfill leachate

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Waste Management 2025年 202卷 114796页

作者： de Araujo Vidal, Iana Chaiene Cardozo, Jussara Câmara Barbosa Segundo, Inalmar Dantas dos Santos, Elisama Vieira Martínez-Huitle, Carlos Alberto Rodrigues Rocha, Elisângela Maria Postgraduate Program in Civil and Environmental Engineering Federal University of Paraiba University City Paraiba João Pessoa Brazil Renewable Energies and Environmental Sustainability Research Group Institute of Chemistry Federal University of Rio Grande do Norte Campus Universitário Rio Grande do Norte Natal Brazil SP São Paulo05508-020 Brazil

To evaluate the potential of sludge from solar photo-Fenton to be transformed into a catalyst for the heterogeneous electro-Fenton (EF) process, some parameters were investigated, including (i) the impact of heat treatment on catalytic activity through structural and compositional analysis of the iron species (100, 600 and 750 °C);(ii) analysis of the effect of pH and current density (j) on the decolorization and decarbonization efficiency;and (iii) the generation of high-value organic acids. The calcination of sludge to 600 and 750 °C presents changes in the multiferroic structures but does not enhance its catalytic activity, given the similarity of the treatment results of landfill leachate with the catalyst with and without calcination. The treatment of leachate via heterogeneous EF using sludge dried at 100 °C and under pH 3 achieves better results than the treatment without pH adjustment. At the evaluated j values (30, 60 and 90 mA/cm2), Chemical Oxygen Demand removal efficiencies of 47 %, 48 % and 50 % were respectively found, and Total Organic Carbon abatements of 36 %, 36 % and 42 % were reached. Despite the low effluent mineralization, high value-added products (carboxylic acids) are formed during 240 min of EF, with the possibility of selective electroconversion into acetic and formic acid. Regarding decolorization, a successful result was found with the j of 90 mA/cm2, which achieved almost 90 % color removal. Finally, a final treatment strategy is proposed using the sludge only dried to 100 °C, followed by heterogenous EF with acidification to pH 3 and j of 60 mA/cm2. © 2025 Elsevier Ltd

关键词： Leachate treatment

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