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Synthesis, characterization and sensor applications of a new 1,4-naphthoquinone derivative molecule 一种新型1,4-萘醌衍生物的合成、表征及传感器应用
IF 2.2 4区 化学
Chemical Papers Pub Date : 2025-03-18 DOI: 10.1007/s11696-025-04002-x
Oguz Özbek, Onur Cem Altunoluk, Kıymet Berkil Akar, Ömer Isildak
{"title":"Synthesis, characterization and sensor applications of a new 1,4-naphthoquinone derivative molecule","authors":"Oguz Özbek,&nbsp;Onur Cem Altunoluk,&nbsp;Kıymet Berkil Akar,&nbsp;Ömer Isildak","doi":"10.1007/s11696-025-04002-x","DOIUrl":"10.1007/s11696-025-04002-x","url":null,"abstract":"<div><p>In this study, a new naphthoquinone derivative molecule was synthesized with a very high yield (99.0%), and its sensor properties were investigated. The characterization of the synthesized molecule was carried out using spectroscopic methods such as <sup>1</sup>H-, <sup>13</sup>C-NMR and FT-IR. Polymer membrane potentiometric sensors were prepared using this molecule as an ionophore, and these newly prepared sensors exhibited selective behavior toward barium(II) ions. The one of barium(II)-selective potentiometric sensors developed had a low detection limit of 3.51 × 10<sup>−6</sup> mol L<sup>−1</sup> in a wide concentration range of 1.0 × 10<sup>−1</sup>–1.0 × 10<sup>−5</sup> mol L<sup>−1</sup> and had also a near-Nernstian behavior. The proposed barium(II) selective sensor was shown to have good reproducibility, fast response time (&lt; 5 s), wide pH working range (5.0–10.0) and low cost production. Besides, it could detect barium(II) ions in various water samples with high recoveries; and based on its advantages, it can be proposed as a new alternative in the analysis of barium(II) ions.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"3249 - 3260"},"PeriodicalIF":2.2,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929932","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 synthesis of silver nanoparticles via Ocimum basilicum: optimization, supplementation with Triton X-100 and their antimicrobial activity 利用罗勒木绿色合成纳米银:优化、添加Triton X-100及其抗菌活性
IF 2.2 4区 化学
Chemical Papers Pub Date : 2025-03-18 DOI: 10.1007/s11696-025-04000-z
Asma Shahzad
{"title":"Green synthesis of silver nanoparticles via Ocimum basilicum: optimization, supplementation with Triton X-100 and their antimicrobial activity","authors":"Asma Shahzad","doi":"10.1007/s11696-025-04000-z","DOIUrl":"10.1007/s11696-025-04000-z","url":null,"abstract":"<div><p>The current investigation was conducted to develop silver nanoparticles (AgNPs) via green technique by employing plants that is both an eco-friendly and a cost-effective method. After careful selection, <i>Ocimum basilicum</i> (basil) (CLCB30) was utilized for the generation of the AgNPs. Varying parameters consisting of temperature, pH and volume of extract were altered to optimize the AgNPs and inspect their response on the size, shape and reaction time towards the NPs. Later on, Triton X-100 was added to enhance the AgNPs and its effect was monitored. Characterization of the silver NPs was performed via UV–Vis spectrophotometer displaying a peak at 440 nm, while Fourier-transform infrared uncovered the functional groups. After series of experiments, optimization and addition of Triton X-100, a final size of 30.0 ± 0.04<sup>a</sup> nm with a zeta potential of − 18.1 mV was established through inspection with zeta sizer, whereas atomic force microscopy unveiled needle-shaped nanoparticles. X-ray diffraction studies also revealed peaks verifying its crystalline nature. The AgNPs were optimized at a pH of 8, 80 °C temperature together with volume of leaf-extract at 40 mL with Triton X-100 (10 mL). Subsequently, antibacterial properties of AgNPs were also tested against <i>Pseudomonas aeruginosa</i> CLCB04, <i>Escherichia coli</i> CLCB05 followed by <i>Bacillus subtilis</i> CLCB12 demonstrating efficient NPs. AgNPs formulated via green method is a promising technique that can be optimized easily by altering parameters one at a time and can be applied to various fields in future, like the biomedical sector in particular for the treatment of diseases.</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 5","pages":"3221 - 3236"},"PeriodicalIF":2.2,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929935","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
Bio-fabrication of cobalt oxide nanoparticles using walnut shell extract: antibacterial, antioxidant, and photocatalytic potential 利用核桃壳提取物制备氧化钴纳米颗粒:抗菌、抗氧化和光催化潜能
IF 2.2 4区 化学
Chemical Papers Pub Date : 2025-03-18 DOI: 10.1007/s11696-025-03987-9
Asima Imtiyaz, Ajay Singh, Mahima Chaudhary
{"title":"Bio-fabrication of cobalt oxide nanoparticles using walnut shell extract: antibacterial, antioxidant, and photocatalytic potential","authors":"Asima Imtiyaz,&nbsp;Ajay Singh,&nbsp;Mahima Chaudhary","doi":"10.1007/s11696-025-03987-9","DOIUrl":"10.1007/s11696-025-03987-9","url":null,"abstract":"<div><p>Researchers have focussed on using cobalt oxide nanoparticles (CoONPs) as anti-cancerous, antimicrobial agents, and other pharmacological activities. This work explores the environmentally friendly synthesis of cobalt oxide nanoparticles (CoONPs) utilizing walnut shell extract, which has a high phenolic content and is a natural reducing agent. After cobalt chloride is reduced during the synthesis process, nanoparticles are produced. These were then characterized by several methods, such as UV–visible absorption, X-ray diffraction (XRD), scanning electron microscopy (SEM), and Fourier-transform infrared spectroscopy (FT-IR). The SEM examination disclosed the CoONPs’ spherical shape, and XRD validated their crystalline structure with particle sizes ranging from 10 to 45 nm. The antibacterial properties of the synthesized CoONPs were evaluated against several pathogenic bacteria, including <i>Escherichia coli</i>, <i>Pseudomonas aeruginosa</i>, <i>Klebsiella pneumoniae</i>, and <i>Streptococcus pneumoniae</i>. The results demonstrated significant antibacterial activity, with inhibition zones comparable to the standard antibiotic vancomycin, highlighting the potential of CoONPs as effective antimicrobial agents in combating antibiotic resistance. Furthermore, the antioxidant activity was assessed using the DPPH scavenging assay, which indicated a concentration-dependent increase in activity, reaching 91.52% at 100 µg/ml. Apart from their biological uses, the degradation of Congo red dye under UV and sunlight exposure was used to investigate the photocatalytic potential of CoONPs. The study discovered that the nanoparticles efficiently aided in the process of disintegration, indicating their potential use in environmental remediation. Overall, this study highlights the multifunctional qualities of CoONPs and advances our understanding of their synthesis and characterization, opening the door for potential uses in environmental science and medicine in the future.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"3051 - 3064"},"PeriodicalIF":2.2,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929937","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
Photoluminescence, Raman scattering and photocatalytic properties of Pd doped ZnO nanostructures synthesized via wet chemical route 湿法合成Pd掺杂ZnO纳米结构的光致发光、拉曼散射和光催化性能
IF 2.2 4区 化学
Chemical Papers Pub Date : 2025-03-18 DOI: 10.1007/s11696-025-04003-w
H. M. W. Safdar, Ejaz Muhammad, Azmat Ullah, Tariq Jan
{"title":"Photoluminescence, Raman scattering and photocatalytic properties of Pd doped ZnO nanostructures synthesized via wet chemical route","authors":"H. M. W. Safdar,&nbsp;Ejaz Muhammad,&nbsp;Azmat Ullah,&nbsp;Tariq Jan","doi":"10.1007/s11696-025-04003-w","DOIUrl":"10.1007/s11696-025-04003-w","url":null,"abstract":"<div><p>Pristine ZnO and palladium (Pd)-doped ZnO nanostructures were synthesized via wet chemical route and characterized by X-ray diffraction (XRD), Scanning electron microscope (SEM), Ultraviolet (UV)- visible (Vis) spectroscopy, Photoluminescence (PL) and Raman spectroscopy. XRD analysis confirmed the hexagonal wurtzite structure of ZnO with a secondary phase of metallic Pd revealing the partial Pd doing into ZnO lattice because of difference in ionic radii of Zn<sup>2+</sup> (0.074 nm) and Pd <sup>2+</sup> (0.080 nm). Moreover, morphological transformation from irregular shaped nanostructures to spherical shaped nanostructures with random agglomeration was observed in SEM micrographs. The enhanced visible light absorption due to surface plasmon resonance effect and a slight decrease in energy band gap values were observed in Pd/ZnO nanostructures. Moreover, PL investigations revealed that the incorporation of Pd into ZnO leads to a decrease in defects related emissions. Finally, the photocatalytic efficiency of prepared samples was evaluated against Methylene blue dye, which was 23.3% for pristine ZnO, and it was observed to increase up to 48.5% in 150 min in the case of 3% Pd-doped ZnO under sunlight irradiation. In addition, the plausible mechanism was proposed for enhanced photocatalytic efficiency resulting from Pd-doped ZnO nanostructures.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"3261 - 3271"},"PeriodicalIF":2.2,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143929933","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
Regime dynamics of droplet behavior in hydrophilic contraction microchannel 亲水收缩微通道中液滴行为的状态动力学
IF 2.2 4区 化学
Chemical Papers Pub Date : 2025-03-17 DOI: 10.1007/s11696-025-03928-6
Thanh Tung Nguyen, Van Thanh Hoang
{"title":"Regime dynamics of droplet behavior in hydrophilic contraction microchannel","authors":"Thanh Tung Nguyen,&nbsp;Van Thanh Hoang","doi":"10.1007/s11696-025-03928-6","DOIUrl":"10.1007/s11696-025-03928-6","url":null,"abstract":"<div><p>The droplet-based microfluidics technology achieves precise control over the behavior of droplets by designing the microchannel, controlling the flow, and managing the interactions of liquids. In this study, three-dimensional (<i>3D</i>) numerical simulations were conducted to investigate the behavior of droplets in a hydrophilic microchannel. With a hydrophilic microchannel, both wetting characteristics and microchannel geometry play a significant role in influencing the motion and behavior of droplets. The research introduces various droplet behavior regimes influenced by the contact angle (<i>θ</i>), capillary number (<i>Ca</i>), and viscosity ratio (<i>λ</i>), demonstrating that the influence of the hydrophilic microchannel occurs only at low capillary numbers. A predictive model for the critical capillary number to transition between contact and non-contact behaviors with the microchannel surface is proposed, described as follows: <span>(Ca&gt;fleft(lambda right)({a}_{1}C+{a}_{2}))</span>. This research provides valuable insights for liquid-phase system analysis devices that can analyze and manipulate fluids in a hydrophilic microchannel.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 4","pages":"2337 - 2345"},"PeriodicalIF":2.2,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769825","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
Theoretical studies on the structures and properties of combretastatin A-4 and its five-membered heterocyclic structural analogs combretastatin A-4及其五元杂环类似物的结构和性质的理论研究
IF 2.2 4区 化学
Chemical Papers Pub Date : 2025-03-16 DOI: 10.1007/s11696-025-03959-z
Jiangmei Pang, Xuhui Huang, Huining Wei, Xiaoyun Xia, Zishan Lin, Yindi Zhu, Kun Wang, Chaojie Wang
{"title":"Theoretical studies on the structures and properties of combretastatin A-4 and its five-membered heterocyclic structural analogs","authors":"Jiangmei Pang,&nbsp;Xuhui Huang,&nbsp;Huining Wei,&nbsp;Xiaoyun Xia,&nbsp;Zishan Lin,&nbsp;Yindi Zhu,&nbsp;Kun Wang,&nbsp;Chaojie Wang","doi":"10.1007/s11696-025-03959-z","DOIUrl":"10.1007/s11696-025-03959-z","url":null,"abstract":"<div><p>A series of novel <b>Combretastatin A-4</b> analogs were derived by substituting an ethylene bridge with a five-membered heterocyclic ring. The structure and activity of the analogs were predicted by calculation, which helps find new lead compounds. The geometrical structure, infrared, ultraviolet–visible, nuclear magnetic resonance, and molecular electrostatic potential (ESP) of stilbene compound <b>Combretastatin A-4</b> and its structural analogs were calculated and compared by density functional theory ωB97XD/6-311++G (2<i>d</i>, <i>p</i>) method. Conceptual density functional theory analyzed the global reaction descriptor. The condensed Fukui function was introduced to describe the reactivity of each atom in the molecule. The global reactivity descriptor predicted that compound <b>w13</b> was stable and highly reactive. The pharmacokinetic analysis showed that compounds <b>38</b> and <b>40</b> may have strong genotoxicity and cardiotoxicity. Molecular docking showed that nitrogen or oxygen atoms easily form hydrogen bonds. Compounds <b>w4</b> and <b>w13</b> have stronger binding strength with 1SA0. The compound <b>w13</b> might exert excellent antitumor activity, and its pharmacokinetic prediction results showed high safety, which is valuable for further experimental research.</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 4","pages":"2567 - 2584"},"PeriodicalIF":2.2,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769855","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
Identification of potential inhibitors of the E2 protein of Eastern equine encephalitis virus (EEEV) using molecular docking, density functional theory, and molecular dynamics simulations: an in silico approach 利用分子对接、密度泛函数理论和分子动力学模拟鉴定东部马脑炎病毒(EEEV) E2蛋白的潜在抑制剂:一种计算机方法
IF 2.2 4区 化学
Chemical Papers Pub Date : 2025-03-14 DOI: 10.1007/s11696-025-03988-8
Iqra Naeem, Syed Sib Tul Hassan Shah, Zhechen Qi, Maria Bibi, Syeda Saira Iqbal
{"title":"Identification of potential inhibitors of the E2 protein of Eastern equine encephalitis virus (EEEV) using molecular docking, density functional theory, and molecular dynamics simulations: an in silico approach","authors":"Iqra Naeem,&nbsp;Syed Sib Tul Hassan Shah,&nbsp;Zhechen Qi,&nbsp;Maria Bibi,&nbsp;Syeda Saira Iqbal","doi":"10.1007/s11696-025-03988-8","DOIUrl":"10.1007/s11696-025-03988-8","url":null,"abstract":"<div><p>Emerging as a significant global health threat, Eastern equine encephalitis virus (EEEV) poses serious risks due to its neuroinvasive nature, unpredictable transmission dynamics, and the lack of available treatment. In this study, a screening was conducted using the Gold and Platinum Asinex drug library, containing 261,120 compounds, to identify potential inhibitors against the EEEV E2 glycoprotein. We employed molecular docking (AutoDock Vina 1.2.3), density functional theory (DFT) calculations (Gaussian 09 and GaussView 5.0), molecular dynamics (MD) simulations (Desmond software package), and MMGBSA analysis (Maestro tool), and this study aimed to screen a large compound library for the identification of promising drug candidates. Molecular docking of the screened compound after ADMET screening resulted in docking energy ranging from − 4.3 to − 8.1 kcal/mol, with two compounds exhibiting a docking energy of − 8.1 kcal/mol. In comparison, the reference compound, heparan sulfate, had a docking energy of − 6.5 kcal/mol. During DFT calculation, <b>compound-1</b> exhibited an energy gap of 0.29667 eV, while <b>compound-2</b> had a smaller gap of 0.16424 eV, suggesting that both have high chemical reactivity and reduced kinetic stability. Stable RMSD and RMSF profiles were observed during the MD simulation run, conducted over 100 ns. During the MD simulations, both compounds interacted with the key active site residues such as <b>ARG84, HIS114, and ARG 119.</b> The binding affinities of the ligands were estimated using MMGBSA, presented as semiquantitative scores, indicating that both <b>compound-1</b> (− 9.3) and <b>compound-2</b> (− 9.6) exhibited stronger predicted binding than the heparan sulfate (− 4.2). Based on in silico analyses, <b>compound-1</b> [4-[3-[(4-tert-butylphenyl)methyl]-7-hydroxy-triazolo[5,4-d]pyrimidin-5-yl]-1-piperidyl]-morpholino-methanone and <b>compound-2</b> (4S)-N-(4-Isopropylphenyl)-6-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide are identified as promising candidates for E2 glycoprotein inhibition in Eastern equine encephalitis virus (EEEV). The screened compounds are worth testing in in vitro and in vivo experiments.</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 5","pages":"3065 - 3084"},"PeriodicalIF":2.2,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930115","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
A topological and statistical perspective on carbon nanocones using Kulli-Basava indices 基于Kulli-Basava指数的碳纳米锥拓扑与统计研究
IF 2.2 4区 化学
Chemical Papers Pub Date : 2025-03-14 DOI: 10.1007/s11696-025-03980-2
Muhammad Asim, Zeeshan Saleem Mufti, Muhammad Farhan Hanif, Ali Tabraiz
{"title":"A topological and statistical perspective on carbon nanocones using Kulli-Basava indices","authors":"Muhammad Asim,&nbsp;Zeeshan Saleem Mufti,&nbsp;Muhammad Farhan Hanif,&nbsp;Ali Tabraiz","doi":"10.1007/s11696-025-03980-2","DOIUrl":"10.1007/s11696-025-03980-2","url":null,"abstract":"<div><p>Chemical graph theory stands as a crucial field within mathematical chemistry, boasting diverse applications. Within this discipline, a molecular graph is identified by a numerical measure known as a topological index. Topological indices are one of the main types which can be classified into many categories, with degree-based being most important in chemical graph theory. We investigate the first Kulli-Basava indice (KB Index I) and second Kulli-Basava indices (KB Index II), geometric-arithmetic Kulli-Basava indices (GAKB), hyper Kulli-Basava indices (HKB), as well as certain connectivity Kulli-Basava indices and reciprocal Kulli-Basava indices (RKB) of the Quadrilateral carbon nanocone graph <span>(text{CNC}_4[n])</span>. A comparative statistical analysis reveals that the quadratic regression model demonstrates the highest accuracy in predicting topological properties. Among the examined indices, PKBE (Probably the Best Kulli-Basava Index) exhibits the lowest error values across multiple statistical measures, establishing itself as the most reliable topological descriptor. These findings contribute to the advancement of chemical graph theory by enhancing predictive models for molecular properties and refining structural analysis methodologies, thereby improving the understanding of molecular interactions and material properties.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"2955 - 2974"},"PeriodicalIF":2.2,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930187","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
Deep eutectic solvent-based molecularly imprinted polymer for the selective adsorption of emtricitabine in contaminated water 深共晶溶剂基分子印迹聚合物对污染水中恩曲他滨的选择性吸附
IF 2.2 4区 化学
Chemical Papers Pub Date : 2025-03-14 DOI: 10.1007/s11696-025-03985-x
Keamohetse Asmiralda Makgoana, Alex Tawanda Kuvarega, Kutloano Edward Sekhosana, Lawrence Mzukisi Madikizela
{"title":"Deep eutectic solvent-based molecularly imprinted polymer for the selective adsorption of emtricitabine in contaminated water","authors":"Keamohetse Asmiralda Makgoana,&nbsp;Alex Tawanda Kuvarega,&nbsp;Kutloano Edward Sekhosana,&nbsp;Lawrence Mzukisi Madikizela","doi":"10.1007/s11696-025-03985-x","DOIUrl":"10.1007/s11696-025-03985-x","url":null,"abstract":"<div><p>In this study, an eco-friendly deep eutectic solvent-based molecularly imprinted polymer (DES-MIP) was synthesized for the selective adsorption of emtricitabine in aqueous solutions. The molecularly imprinted polymer was synthesized via a bulk polymerization reaction using emtricitabine, deep eutectic solvent, ethylene glycol dimethacrylate, 1,1'-azobis-(cyclo-hexanecarbonitrile), ethanol–water (9:1 <i>v/v</i>) as a template, functional monomer, crosslinker, initiator and porogenic solvent, respectively. High-performance liquid chromatography equipped with a diode array detector was used to quantify emtricitabine after adsorption. The adsorption of emtricitabine obeyed the pseudo-second-order kinetic model, which is associated with the chemisorption process. This was observed through the regression coefficient (<i>R</i><sup>2</sup>), which exceeded 0.99 for DES-MIP. Langmuir isotherm fitted the experimental data best with an excellent <i>R</i><sup>2</sup> value of 0.99 for DES-MIP, thus indicating monolayer adsorption occurring on homogeneous binding sites. The maximum adsorption capacity was 4.649 mg g<sup>−1</sup> for DES-MIP. Furthermore, DES-MIP had high selectivity for emtricitabine with an extraction efficiency of 80% and a distribution coefficient of 1.59 mg g<sup>−1</sup> in the presence of competing compounds. This was attributed to the presence of selective binding sites on the surface of the imprinted polymer. Therefore, the present study showed that the synthesized DES-based MIP has great potential for use in the selective adsorption of emtricitabine from water systems.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"3023 - 3037"},"PeriodicalIF":2.2,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11696-025-03985-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930116","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
Molecular insights into Tetracene through fuzzy topological indices in chemical graph theory 通过化学图论中的模糊拓扑指数对四烯的分子洞察
IF 2.2 4区 化学
Chemical Papers Pub Date : 2025-03-14 DOI: 10.1007/s11696-025-03979-9
Zeeshan Saleem Mufti, Ali Tabraiz, Muhammad Farhan Hanif,  Mehr-un-Nisa
{"title":"Molecular insights into Tetracene through fuzzy topological indices in chemical graph theory","authors":"Zeeshan Saleem Mufti,&nbsp;Ali Tabraiz,&nbsp;Muhammad Farhan Hanif,&nbsp; Mehr-un-Nisa","doi":"10.1007/s11696-025-03979-9","DOIUrl":"10.1007/s11696-025-03979-9","url":null,"abstract":"<div><p>Topological indices have emerged as a vital tool in designing pharmacological compounds, offering a cost-effective alternative to biological testing. This study computes and analyzes the fuzzy topological indices of Tetracene, a polycyclic aromatic hydrocarbon. Specifically, we calculate the fuzzy Randic, fuzzy harmonic, fuzzy first Zagreb, and fuzzy second Zagreb indices of Tetracene’s chemical structure. A graphical analysis of our results reveals a positive correlation between the size of the graph and the values of these indices. Our findings contribute to the growing body of research on the application of topological indices in chemistry and pharmacology, highlighting their potential in streamlining the drug discovery process.</p></div>","PeriodicalId":513,"journal":{"name":"Chemical Papers","volume":"79 5","pages":"2937 - 2953"},"PeriodicalIF":2.2,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930186","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
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