Chemical Papers最新文献

Correction: Examining the outstanding corrosion inhibition performance of nicotinic hydroxamic acid in acid pickling: a comprehensive study

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-03-10 DOI: 10.1007/s11696-025-03953-5

Yeestdev Dewangan, Walid Daoudi, Dakeshwar Kumar Verma, Raghvendra Kumar Mishra, Rajesh Haldhar, Elyor Berdimurodov, Seong-Cheol Kim, Akhil Saxena, Lei Guo, Swati Jain, Vikas Kumar Jain, Sangeeta Gupta, Nizomiddin Aliev

引用次数: 0

Imidazo[1,2-a]pyridine mannich bases: synthesis, anticholinesterase evaluation, and in silico studies

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-22 DOI: 10.1007/s11696-025-03947-3

Burak Kuzu, Yeliz Demir

{"title":"Imidazo[1,2-a]pyridine mannich bases: synthesis, anticholinesterase evaluation, and in silico studies","authors":"Burak Kuzu, Yeliz Demir","doi":"10.1007/s11696-025-03947-3","DOIUrl":"10.1007/s11696-025-03947-3","url":null,"abstract":"<div><p>In this study, a series of imidazo[1,2-a]pyridine-mannich bases were designed and synthesized for the inhibition of cholinesterases, one of the important pathways in the treatment of Alzheimer's dementia. The imidazopyridine scaffold, which is found in the structure of many active compounds in pharmaceutical use, is derived from Mannich-bases containing morpholine and various aromatic groups. In vitro AChE and BChE enzyme activities and enzyme kinetics studies of new potential drug candidates (<b>9a-j</b>) that can target the critical binding regions of cholinesterases were conducted. In vitro evaluation with donepezil, tacrine (control compounds), and <b>9a-j</b>, it was found that naphthalene-substituted compound <b>9j</b> exhibited the most potential anti-cholinesterase activity (IC<sub>50</sub>s: 57.75 nM for AChE; 99.0 nM for BChE). Molecular docking studies performed with <i>h</i>AChE and <i>h</i>BChE enzyme crystal structures revealed that compound <b>9j</b> has a higher binding affinity by targeting the CAS and PAS binding sites. Additionally, drug-likeness and <i>pre</i>-ADMET evaluation of the compounds showed that compound <b>9j</b> had the most favorable drug properties. These results might be a new milestone in terms of the promising importance of the imidazopyridine scaffold in future drug design for the treatment of AD.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 3","pages":"2005 - 2018"},"PeriodicalIF":2.2,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11696-025-03947-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143668119","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Recent advances in medically oriented research on lactic acid detection

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-20 DOI: 10.1007/s11696-025-03907-x

Yihan Li, Yihan Xu, Yufu Liu, Xingfu Bao

引用次数: 0

Innovative density measurement techniques for vacuum residues of crude oil and their fractions using toluene dilution

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-13 DOI: 10.1007/s11696-025-03885-0

Adan Y. León, Anderson Sandoval-Amador, Darío Y. Peña-Ballesteros, Daniel R. Molina, Oscar Corredor

{"title":"Innovative density measurement techniques for vacuum residues of crude oil and their fractions using toluene dilution","authors":"Adan Y. León, Anderson Sandoval-Amador, Darío Y. Peña-Ballesteros, Daniel R. Molina, Oscar Corredor","doi":"10.1007/s11696-025-03885-0","DOIUrl":"10.1007/s11696-025-03885-0","url":null,"abstract":"<div><p>The growing availability of vacuum residues has provoked the development of studies that may improve refining processes to increase capacity conversion. Therefore, conducting a detailed analysis on the trend of the physicochemical properties of representative fractions is necessary. In this work, a set of vacuum residues were fractionated using n-hexane as a supercritical fluid and the molecular distillation process. The results show that the increase in density, micro-carbon content and molecular weight in the extractable fractions is associated with their SARA compositional. As a result, density determination for these extractable fractions by standard methodologies, such as ASTM D70, has shown limitations for samples with densities higher than 1.0879 g/ml. To measure the density of vacuum residues and their fractions, a density dilution methodology was conducted, using toluene as a solvent. In this study, 87 fractions obtained from different vacuum residues and processed with n-hexane and molecular distillation were selected. The proposed dilution methodology allows measuring densities with repeatability and reproducibility values of 0.0031 and 0.0061 g/g/ml, respectively. The average boiling point (Tb50) of vacuum residues and their fractions was correlated with density and molecular weight, to estimate their quality. The correlations of density and average boiling point properties Tb50 exhibited R2 correlation coefficients of 0.9949 and 0.9908 with <i>P</i> values less than 0.0031. The values of these statistical parameters show that the developed correlations have a confidence level of 95%.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 3","pages":"1739 - 1751"},"PeriodicalIF":2.2,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11696-025-03885-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143668012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring the corrosion mitigation potential of N and O containing hetroatomic framework for aluminium surface: integration of experimental and theoretical approaches

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-11 DOI: 10.1007/s11696-024-03871-y

Meng Xianwei, Yin Caihong, Kang Renmu, Hu Yao, Huang Xusheng, Liu Shiduo

{"title":"Exploring the corrosion mitigation potential of N and O containing hetroatomic framework for aluminium surface: integration of experimental and theoretical approaches","authors":"Meng Xianwei, Yin Caihong, Kang Renmu, Hu Yao, Huang Xusheng, Liu Shiduo","doi":"10.1007/s11696-024-03871-y","DOIUrl":"10.1007/s11696-024-03871-y","url":null,"abstract":"<div><p>Despite the simultaneous presence of organic materials may have technical advantages in shielding delicate metallic objects from corrosive conditions, little is known concerning the way organic compounds interact and the way the functional protective film is formed. For this purpose, pyrazole-pyran-pyrimidine derivative (PPP) was synthesized and employed as potential anti-corrosive inhibitor for aluminium (Al) in 1 M HCl. The results demonstrate that PPP has inhibitory efficiency of 96.8% at 400 mg/L. The PPP adsorption on the surface of Al follows the Langmuir adsorption isotherm, which takes into account both chemisorption and physisorption. Electrochemical impedance spectroscopy (EIS) results demonstrate that charge transfer resistance and double-layer capacitance increases and decreases with the addition of PPP. The adsorption of PPP was confirmed by the atomic force microscopy (AFM), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and contact angle micrographs. Furthermore, density functional theory (DFT) and molecular dynamic simulation (MD) study supports the adsorption potential of PPP over the Al (111) and Al<sub>2</sub>O<sub>3</sub> (111) surfaces.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 3","pages":"1507 - 1521"},"PeriodicalIF":2.2,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143668298","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

Computational insights and predictive models for lung cancer molecular structures

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-10 DOI: 10.1007/s11696-025-03894-z

Yeliz Kara, Yeşim Sağlam Özkan, Micheal Arockiaraj

{"title":"Computational insights and predictive models for lung cancer molecular structures","authors":"Yeliz Kara, Yeşim Sağlam Özkan, Micheal Arockiaraj","doi":"10.1007/s11696-025-03894-z","DOIUrl":"10.1007/s11696-025-03894-z","url":null,"abstract":"<div><p>The structure-based investigation of the chemical and physical attributes of drugs administered for treating various forms of cancer has gained significant attention, particularly through the implication of topological indices derived from the molecular characteristics of the compounds. A deeper understanding of chemical and physical properties is crucial for drug development, and in this direction, topological indices help bridge the gap between chemistry and the pharmaceutical industry by providing a cost-effective way to determine the physical properties of molecules. This study aims to investigate the topological polynomials and indices of a series of drugs that are employed for the lung cancer treatment. These include adagrasib, alectinib, brigatinib, crizotinib, dacomitinib, entrectinib, gefitinib, lorlatinib, pralsetinib, and sotorasib. A QSPR analysis has been conducted to ascertain the mathematical relationship between the chemical and physical properties of drugs and their topological indices, including exact mass, molecular weight, heavy atom count, complexity, molar refractivity, and polarizability. The topological indices applied to the drugs under consideration exhibit a favorable correlation with the physicochemical properties in this context. Furthermore, a comparison is made between the actual values and those predicted by the QSPR models discussed.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 3","pages":"1869 - 1878"},"PeriodicalIF":2.2,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143668002","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

Green synthesized iron oxide nanoparticles from natural magnetite: an effective adsorbent for fluoride removal in aqueous phase

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-04 DOI: 10.1007/s11696-025-03893-0

Thilini Wathsala, Nadeesha Hemali Koralegedara, Rohana Chandrajith

{"title":"Green synthesized iron oxide nanoparticles from natural magnetite: an effective adsorbent for fluoride removal in aqueous phase","authors":"Thilini Wathsala, Nadeesha Hemali Koralegedara, Rohana Chandrajith","doi":"10.1007/s11696-025-03893-0","DOIUrl":"10.1007/s11696-025-03893-0","url":null,"abstract":"<div><p>Removing fluoride from contaminated water is critical to safe drinking water as it is one of the harmful elements to health. In this study, iron oxide nanoparticles (IONP) synthesized using an environmentally friendly method were used to defluoridate fluoride-contaminated water. This study used <i>Camellia sinensis</i> (tea) leaf extract as a reducing agent to produce IONP from natural magnetite. Scanning electron microscopy observations showed the formation of spherical and sub-spherical IONP aggregates in the range of 40–100 nm. With a contact time of 30 min at or near neutral pH, over 90% of the fluoride was removed from the aqueous medium when an adsorbate dose of 5 g/L was used. The fluoride removal agreed reasonably well with the pseudo-second-order kinetic model. Since the zero-point charge of the IONPs was 8.15, the fluoride adsorption was higher at acidic pH. The adsorption process was exothermic as the extent of defluoridation was on the order of 293 > 298 > 303 K. Coexisting chloride had an unfavourable effect on fluoride removal, but adsorption occurred quickly. The present study confirmed the successful synthesis of IONP from natural magnetite using tea leaf extract, representing a more environmentally friendly approach than existing methods. Since synthesized IONPs can effectively remove fluoride from water, this method can be used to develop a fluoride removal filter that can be used at the household level.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 3","pages":"1859 - 1868"},"PeriodicalIF":2.2,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143668227","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

On physical analysis of cadmium bismuth sulfide using quadratic regression approach

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-03 DOI: 10.1007/s11696-025-03902-2

Khawlah Hamad Alhulwah, Mazhar Hussain, Nasreen Ebrahim Almohanna, Muhammad Farhan Hanif, Muhammad Kamran Siddiqui

{"title":"On physical analysis of cadmium bismuth sulfide using quadratic regression approach","authors":"Khawlah Hamad Alhulwah, Mazhar Hussain, Nasreen Ebrahim Almohanna, Muhammad Farhan Hanif, Muhammad Kamran Siddiqui","doi":"10.1007/s11696-025-03902-2","DOIUrl":"10.1007/s11696-025-03902-2","url":null,"abstract":"<div><p>Antimicrobial resistance and cancer detection are two popular applications for cadmium bismuth sulfide nanoparticles. Cadmium bismuth sulfide nanoparticles have demonstrated antibacterial capabilities and a broad range of antibacterial activity against both gram-positive and gram-negative bacteria. To obtain more insights into its bonding and connectivity patterns, we calculate new Zagreb-type indices. To evaluate the material’s stability and predict its behavior in different situations, we can calculate the entropy measure. By using a quadratic regression model, we create mathematical connections between the Zagreb-type indices and entropy, which helps maximize its utilization in specific applications. Through the regression model, we see the relation between indices and entropy. In the present paper, a new application of quadratic regression models is presented in developing a mathematical relation between Zagreb-type indices and entropy measures to derive a new methodology for predicting and optimizing stability and behavior in cadmium bismuth sulfide nanoparticles. It connects molecular graph theory with material analysis in new ways toward deeper insights into molecular connectivity patterns and enhances the practical utility of topological indices in advanced material science.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 3","pages":"1973 - 1992"},"PeriodicalIF":2.2,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143667920","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

Enhanced interaction and biosensing properties of dopamine molecule over the surface of Ag-decorated arsenene nanosheets: A DFT study 增强多巴胺分子在银饰砷纳米片表面的相互作用和生物传感特性：DFT 研究

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-02-01 DOI: 10.1007/s11696-025-03891-2

Khalid Mujasam Batoo, Subbulakshmi Ganesan, I. A. Ariffin, Madan Lal, Rajni Verma, Safaa Mohammed Ibrahim, Muhammad Farzik Ijaz, Merwa Alhadrawi, Laith Abualigah

{"title":"Enhanced interaction and biosensing properties of dopamine molecule over the surface of Ag-decorated arsenene nanosheets: A DFT study","authors":"Khalid Mujasam Batoo, Subbulakshmi Ganesan, I. A. Ariffin, Madan Lal, Rajni Verma, Safaa Mohammed Ibrahim, Muhammad Farzik Ijaz, Merwa Alhadrawi, Laith Abualigah","doi":"10.1007/s11696-025-03891-2","DOIUrl":"10.1007/s11696-025-03891-2","url":null,"abstract":"<div><p>The investigation of adsorption properties of dopamine has aroused significant attention in search for the design of effective biosensors. In this work, arsenene-based biosensors functionalized with Ag atoms are modeled and optimized using DFT calculations. The adsorption and surface reactivity of dopamine molecule can be enhanced over the Ag-functionalized arsenene nanostructures compared with the pristine systems. Charge density difference plots and total charge distribution analysis indicate the significant accumulation of charge densities over the adsorbed Ag atom and dopamine molecule. Compared with pure arsenene, surface modification by Ag adatom enhances the reactivity of arsenene, which is very conducive to biosensing of dopamine by arsenene surface. Moreover, in the PDOS analysis, there are great peak overlaps between Ag–O and Ag–N atoms, confirming the formation of chemical bonds between the Ag and O or N atoms. Our results indicate the substantial efficiency of Ag-functionalized arsenene nanosheets for sensing dopamine molecules.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 3","pages":"1843 - 1857"},"PeriodicalIF":2.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143668148","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

NH2-MIL-53(Fe)-based fluorescent sensor for detection of tetracycline in food matrices 基于 NH2-MIL-53(Fe)的荧光传感器用于检测食品基质中的四环素

IF 2.2 4区化学

Chemical Papers Pub Date : 2025-01-29 DOI: 10.1007/s11696-025-03896-x

Bandana Thakur, Harpreet Singh, Priyanka Thawany, Vivek Pachauri, Akash Deep, Madhu Khatri, Neha Bhardwaj

{"title":"NH2-MIL-53(Fe)-based fluorescent sensor for detection of tetracycline in food matrices","authors":"Bandana Thakur, Harpreet Singh, Priyanka Thawany, Vivek Pachauri, Akash Deep, Madhu Khatri, Neha Bhardwaj","doi":"10.1007/s11696-025-03896-x","DOIUrl":"10.1007/s11696-025-03896-x","url":null,"abstract":"<div><p>Metal–organic frameworks (MOFs) have emerged as advanced crystalline materials with a periodic network structure made up of metal ions and organic ligands. The tailorable structure, pore size, surface area, and fluorescence of MOFs have led to their applications in diverse fields such as catalysis, sensing, gas storage, and photovoltaic. In the present study, a water-stable and dispersible iron-based MOF, i.e., NH<sub>2</sub>-MIL-53(Fe), was hydrothermally synthesized, and demonstrated for the fluorescent detection of tetracycline (TC) antibiotic. The fluorescence of as-prepared NH<sub>2</sub>-MIL-53(Fe) was quenched in the presence of TC due to the bonding between OH (of TC) and –NH<sub>2</sub> (of NH<sub>2</sub>-MIL-53(Fe). This effective fluorescence quenching of NH<sub>2</sub>-MIL-53(Fe) in the presence of TC can be attributed to a combination of the inner filter effect (IFE) and photo-induced electron transfer (PET) process from the ligand of NH<sub>2</sub>-MIL-53(Fe) to TC, as described by theoretical and experimental studies. Under the optimum conditions, the ratio of fluorescence intensity and TC concentration showed a good linear range (0.05–1 µM) with a detection limit of 53 nM. Furthermore, the sensing probe was also used to detect TC in the spiked milk and juice samples with good recoveries, i.e., 91.3–98.5% and 95.7–104%, respectively. These results demonstrated the potential of NH<sub>2</sub>-MIL-53(Fe) nanosensor to detect TC in real food samples.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 3","pages":"1891 - 1902"},"PeriodicalIF":2.2,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11696-025-03896-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143667873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0