{"title":"All-in-One Portable Electrochemical Strips for Drug Release, Delivery and Monitoring","authors":"Sima Singh, Mohga Khater, Ada Raucci, Ovidio Catanzano, Fabiana Quaglia, Stefano Cinti","doi":"10.1002/cmtd.202400079","DOIUrl":"https://doi.org/10.1002/cmtd.202400079","url":null,"abstract":"<p>Herein we introduce a novel concept: a sustainable, integrated approach to digital healthcare, utilizing a portable electrochemical strip to trigger therapeutic species release and assess their occurrence. For the first time, a nanomodified, screen-printed strip electrochemically triggers the release of metal ions, delivers them to the target site in combination with hydrogel and monitors them using the same device. To demonstrate the novel concept, copper ions have been considered a model species to be delivered and monitored on the skin. The integration of electroanalysis, drug delivery, miniaturization, and material science underscores the potential for a cost-effective breakthrough in personalized therapies, paving the way for numerous applications and addressing the current limitations of conventional technologies, such as time, complexity, and equipment.</p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 2","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400079","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143380502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Small Molecule X-ray Crystal Structures at a Crossroads","authors":"Nathan D. D. Hill, Prof. Dr. René T. Boeré","doi":"10.1002/cmtd.202400052","DOIUrl":"https://doi.org/10.1002/cmtd.202400052","url":null,"abstract":"<p>Refinement of ‘small molecule’ crystal structures from X-ray diffraction benefits from advances in methods derived from quantum crystallography. After outlining some pertinent principles and reasons for needed improvements in the theoretical structure model, the author′s experience in implementing Hirshfeld Atom Refinement using the NoSpherA2 option in the popular Olex2 crystallographic GUI is outlined. The method allows the placement of hydrogen atoms with accuracy comparable to neutron diffraction. Moreover, the average precisions of bonds involving light atoms is found to improve in most cases, with the degree of improvement correlating strongly with the overall quality of the diffraction data and the refinement model. A suggested workflow for HAR with NoSpherA2 is provided. A call is made for wide-spread adoption, along with a community-wide development of ‘standard protocols for the use of aspherical form factors in chemical crystallography’.</p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 5","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400052","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143944739","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rachita Rana, Jiyun Hong, Adam S. Hoffman, Baraa Werghi, Simon R. Bare, Ambarish R. Kulkarni
{"title":"Cover Picture: Quantifying the Site Heterogeneities of Non-Uniform Catalysts Using QuantEXAFS (Chem. Methods 1/2025)","authors":"Rachita Rana, Jiyun Hong, Adam S. Hoffman, Baraa Werghi, Simon R. Bare, Ambarish R. Kulkarni","doi":"10.1002/cmtd.202580101","DOIUrl":"https://doi.org/10.1002/cmtd.202580101","url":null,"abstract":"<p><b>The Front Cover</b> illustrates the investigation of a supported metal catalyst containing both single atoms and nanoparticles using X-ray absorption spectroscopy (XAS). The MS-QuantEXAFS method, integrating density functional theory with XAS analysis, enables quantification of the two species. For more details, see the Research Article by Rachita Rana, Simon R. Bare, Ambarish R. Kulkarni, and co-workers (DOI: 10.1002/cmtd.202400020).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 1","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202580101","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143114070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Damiano Calcagno, Maria Luisa Perina, Alessia Distefano, Mariacristina Parravano, Antonino Licciardello, Nunzio Tuccitto, Giuseppe Grasso
{"title":"Albumin Folding Changes Affect the Microfluidic Interfacial Broadening Revealed by Surface Plasmon Resonance","authors":"Damiano Calcagno, Maria Luisa Perina, Alessia Distefano, Mariacristina Parravano, Antonino Licciardello, Nunzio Tuccitto, Giuseppe Grasso","doi":"10.1002/cmtd.202400034","DOIUrl":"https://doi.org/10.1002/cmtd.202400034","url":null,"abstract":"<p>Understanding the conformation and diffusion behavior of proteins in biological fluids is crucial for advancements in conformational disease research. While several experimental techniques are available for probing protein conformations, they often come with limitations, such as the need for fluorophores or specific experimental conditions. Albumin, one of the most abundant proteins in the blood and used as a tear supplement in treating ocular surface disorders, plays a vital role as a transport protein, binding various ligands and facilitating their transport. However, the direct relationship between albumin conformation and diffusion coefficient (<i>D</i>) in water solutions remains unexplored. In this study, we describe a novel Surface Plasmon Resonance technique coupled with Stochastic Gillespie′s algorithm simulations to correlate albumin <i>D</i> values with its conformational states directly. Our findings demonstrate the feasibility of monitoring albumin conformational changes under different environmental conditions, as well as its degradation kinetics by trypsin, by analyzing its diffusion characteristics, presenting a promising avenue for advancing our understanding of conformational diseases.</p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 3","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400034","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Scott Richardson, Dr. Rasool Babaahmadi, Dr. Lee E. Edwards, Rojan Ali, Prof. Dr. Rebecca L. Melen, Prof. Debdulal Roy, Prof. Dr. Thomas Wirth
{"title":"Raman Study of Intermediates Formed During the Electrochemical N-Nitrosation of Secondary Amines","authors":"Scott Richardson, Dr. Rasool Babaahmadi, Dr. Lee E. Edwards, Rojan Ali, Prof. Dr. Rebecca L. Melen, Prof. Debdulal Roy, Prof. Dr. Thomas Wirth","doi":"10.1002/cmtd.202400067","DOIUrl":"https://doi.org/10.1002/cmtd.202400067","url":null,"abstract":"<p>An <i>in situ</i> electrochemical Raman method is described to identify and validate the reaction pathway of amine nitrosations using density functional theory (DFT). In this reaction, sodium nitrite is used as an affordable and readily available nitrosating reagent, which also serves as an electrolyte in the reaction. This is a green approach towards nitrosations as it does not require the use of acids and other harsh or toxic solvents and chemicals. Intermediate species have been detected using Raman spectroscopy and are correlated with the calculated spectra expected in the reaction pathway to the <i>N</i>-nitrosamine products.</p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 3","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400067","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581533","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Adrián Luguera Ruiz, Brenda Pijper, Maria Lourdes Linares, Santiago Cañellas, Stefano Protti, Maurizio Fagnoni, Jesús Alcázar
{"title":"Automated One-Pot Library Synthesis with Aldehydes as Radical Precursors","authors":"Adrián Luguera Ruiz, Brenda Pijper, Maria Lourdes Linares, Santiago Cañellas, Stefano Protti, Maurizio Fagnoni, Jesús Alcázar","doi":"10.1002/cmtd.202400029","DOIUrl":"https://doi.org/10.1002/cmtd.202400029","url":null,"abstract":"<p>The increased demand for the synthesis of Csp<sup>3</sup> enriched motifs and the urgency of discovering new drugs requires the development of more efficient technologies and synthetic tools to accelerate drug discovery processes. Herein, we report a fully automated strategy for the addition of Csp<sup>3</sup> enriched building blocks onto olefins via Giese addition to forge Csp<sup>3</sup>−Csp<sup>3</sup> bonds. The developed fully automated protocol allowed the <i>in-situ</i> conversion of aldehydes (non-redox-active species) to electroactive imidazolidines and their use as precursors of C-centered radicals under photoredox catalyzed conditions for the synthesis of building blocks and bioactive compound libraries by synthesizing sp<sup>3</sup>-enriched compounds.</p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 2","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400029","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143380729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Cover Picture: Analysis of Macromolecular Size Distributions in Concentrated Solutions (Chem. Methods 12/2024)","authors":"Dr. Sumit K. Chaturvedi, Dr. Peter Schuck","doi":"10.1002/cmtd.202481201","DOIUrl":"https://doi.org/10.1002/cmtd.202481201","url":null,"abstract":"<p><b>The Front Cover</b> shows Wiener skewing in sedimentation velocity boundary of highly concentrated macromolecular solutions. The transient refractive index gradient produces an optical aberration that can be recognized by the displacement of the Rayleigh interference optical baseline features associated with the migrating refractive index gradient. The red lines represent two select baseline blips with best-fit translation and slope. Global analysis of the translation versus slope data reveals the magnitude of Wiener skewing, which then can be modeled in the sedimentation analysis. More information can be found in the Research Article by Sumit K. Chaturvedi and Peter Schuck (DOI: 10.1002/cmtd.202400035).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 12","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202481201","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142851357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ioana-Georgeta Grosu, Dinu Iuga, Ben P. Tatman, Maria O. Miclaus, Steven P. Brown, Claudiu Filip
{"title":"Salt/Co-Crystal Discrimination Made Easy by 17O Solid-State NMR","authors":"Ioana-Georgeta Grosu, Dinu Iuga, Ben P. Tatman, Maria O. Miclaus, Steven P. Brown, Claudiu Filip","doi":"10.1002/cmtd.202400022","DOIUrl":"https://doi.org/10.1002/cmtd.202400022","url":null,"abstract":"<p>A <sup>17</sup>O solid-state NMR method for salt/co-crystal discrimination in binary compounds of carboxylic acids is presented. The method incorporates a quick and relatively inexpensive labelling protocol for mechanochemical <sup>17</sup>O enrichment of the carboxyl oxygen positions, as previously described by Metro et al. Angew. Chem. 2017, 56, 6803, followed by a visual interpretation of the recorded <sup>17</sup>O solid-state magic-angle spinning (MAS) NMR spectra in terms of the nature of the enriched oxygen sites in the prepared binary compound. Care must be taken where variable-temperature changes in the <sup>17</sup>O MAS spectra are observed. Nevertheless, we observe that, at low temperatures, the averaging effect of chemical exchange of the carboxyl/carboxylate moieties can be avoided and two well separated <sup>17</sup>O lines are obtained for a carboxylic acid, whereas the almost equivalent carboxylate oxygen sites give rise to a single NMR signal. The method is illustrated in two cases, one in which salts can be identified also from their <sup>1</sup>H solid-state NMR spectra by the absence of high ppm resonances due to hydrogen bonding, and another one, the more general case of organic crystals with multiple hydrogen bonding, where only <sup>17</sup>O solid-state NMR spectra can be employed for salt/co-crystal discrimination. A quantitative analysis of <sup>17</sup>O solid-state NMR spectral parameters can provide useful information in structural studies by NMR crystallography approaches.</p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 2","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400022","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143380422","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rachita Rana, Jiyun Hong, Adam S. Hoffman, Baraa Werghi, Simon R. Bare, Ambarish R. Kulkarni
{"title":"Quantifying the Site Heterogeneities of Non-Uniform Catalysts Using QuantEXAFS","authors":"Rachita Rana, Jiyun Hong, Adam S. Hoffman, Baraa Werghi, Simon R. Bare, Ambarish R. Kulkarni","doi":"10.1002/cmtd.202400020","DOIUrl":"https://doi.org/10.1002/cmtd.202400020","url":null,"abstract":"<p>We present the Multi-site (MS) QuantEXAFS approach, designed to model the EXAFS data from samples containing an element in different local bonding geometries. Building upon our QuantEXAFS method, which maps experimental extended X-ray absorption fine structures (EXAFS) data to DFT-optimized structures, MS-QuantEXAFS introduces the key capability to probe fractional contributions of multiple sites that may be present in an experimental sample. Specifically, we demonstrate effectiveness of this technique by investigating mixed samples containing known fractions of site-isolated subsurface Pt/MgO with Pt nanoparticles uniformly supported on MgO. The ‘site-fractions’ obtained through MS-QuantEXAFS closely match (i. e., ±6%) the known fractions of the physically mixed samples. This approach has been generalized to other oxides, and thus represents an important advance in quantifying the speciation of non-uniform catalyst samples.</p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 1","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400020","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Dr. Murat Cihan Sorkun, Baptiste Saliou, Dr. Süleyman Er
{"title":"ChemPrice, a Python Package for Automated Chemical Price Search","authors":"Dr. Murat Cihan Sorkun, Baptiste Saliou, Dr. Süleyman Er","doi":"10.1002/cmtd.202400005","DOIUrl":"https://doi.org/10.1002/cmtd.202400005","url":null,"abstract":"<p>The open-access movement in chemistry has led to a surge in publicly accessible data repositories such as PubChem and ChemSpider, housing more than 100 million chemical compounds. These repositories are invaluable for large-scale virtual screening but lack crucial pricing information, a vital economic aspect influencing commercial decisions. Currently, these databases merely provide hyperlinks to vendor websites for pricing details, necessitating manual exploration due to the diverse structures of vendor websites, making automated data extraction impractical. To tackle this challenge, we introduce ChemPrice, a Python package that streamlines the collection of pricing data through the integration of ChemSpace, Mcule, and Molport platforms that provide up-to-date price information from over 100 suppliers. ChemPrice standardizes pricing units, offering consolidated and best-pricing information for specified compounds. Its modular design facilitates integration into automated virtual screening workflows, and a user-friendly web interface caters to those with limited coding skills, enabling easy compound list uploading and pricing data retrieval. This innovation addresses the complexity of collecting compound prices and enables integration into the virtual screening code workflows, providing a valuable resource for a wide community of users seeking comprehensive and up-to-date pricing information to enhance their decision-making processes.</p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 2","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400005","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143380911","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}