Results in Chemistry最新文献

{"title":"Eco-friendly innovation: Development of a multifunctional polyaniline-cuttlebone nanocomposite as a synergistic shield against doxorubicin-induced toxicity and a powerful antimicrobial agent","authors":"Esraa Salama ,&nbsp;Fatma I. Abo El-Ela ,&nbsp;Walid Hamdy Hassan ,&nbsp;Ahmed A. Farghali ,&nbsp;Abdullah A. Eweis ,&nbsp;Sarah H.M. Hafez ,&nbsp;Rehab Mahmoud","doi":"10.1016/j.rechem.2025.102088","DOIUrl":"10.1016/j.rechem.2025.102088","url":null,"abstract":"<div><div>This work emphasizes the importance of utilizing cuttlebone waste as a sustainable solution for waste management and the development of antimicrobial materials by incorporating it as a supporting phase for polyaniline (PANI) to form a nanocomposite. The three prepared materials were fully characterized via various techniques, including FTIR, XRD, SEM, EDX for elemental analysis, Brunauer–Emmett–Teller (BET) surface area measurements, particle size distribution analysis, and zeta potential measurements. This study focuses on the development of novel molecules with potential antibacterial and antifungal activity against clinical pathogens responsible for infectious diseases. The antibacterial and antifungal activities of the polyaniline/cuttlebone (PANI/CB) composite were evaluated via methods such as the minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), and disk diffusion for bacterial samples, as well as the MIC, minimum fungicidal concentration (MFC), antifungal percentage, and disk diffusion for fungal samples. Notably, the PANI/CB composite exhibited a distinct crystallite size and characteristic XRD pattern, along with a significant BET surface area, demonstrating strong antimicrobial properties. Cuttlebone not only serves as a bioactive agent but also acts as a sustainable support to enhance the properties of polyaniline, forming a nanocomposite with a low MIC range (8–66 μg/mL) and effective action against gram-positive bacteria such as <em>S. aureus</em>, although it is less susceptible to gram-negative bacteria such as <em>E. coli.</em> The MTT assay results demonstrated that while PANI and CB alone exhibited minimal cytotoxicity to Huh7 cells, the combination of doxorubicin (DOX) with PANI/CB significantly enhanced the cytotoxic effect, suggesting that a synergistic interaction could improve the therapeutic efficacy of DOX. Additionally, the effectiveness of the polyaniline/cuttlebone composite in protecting against DOX-induced hepatic and renal damage in rats was evaluated. Tissue damage was assessed via the use of serum markers such as alanine transaminase (ALT), aspartate transaminase (AST), urea, and creatinine. The results demonstrated a decrease in oxidative damage and significant improvements in liver and kidney function markers in the polyaniline/cuttlebone-treated groups compared with those in the groups treated with individual components. Specifically, ALT levels decreased from 48 ± 2.8 IU/L to 21 ± 0.4 IU/L, AST from 195 ± 0.7 IU/L to 13 ± 1.08 IU/L, urea from 86 ± 1.4 mg/dL to 39 ± 0.7 mg/dL, and creatinine from 1.05 ± 0.03 mg/dL to 0.53 ± 0.01 mg/dL. These findings highlight the potential of using cuttlebone waste as a sustainable material in antimicrobial applications, offering an eco-friendly solution for waste management while contributing to the development of potent antimicrobial nanocomposites.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102088"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511504","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":"Application N-aminophthalimide for effective and efficient synthesis of new 1,4- dihydropyridine derivatives and electronic properties analyses, vibrational frequencies, NMR chemical shift analysis: A DFT study","authors":"Vahid Mohammadi,&nbsp;Nahid Shajari,&nbsp;Hooriye Yahyaei","doi":"10.1016/j.rechem.2025.102127","DOIUrl":"10.1016/j.rechem.2025.102127","url":null,"abstract":"<div><div>A straightforward and effective approach to synthesize novel 1,4-dihydropyridine derivatives was demonstrated through the Hantzsch four-component condensation involving aromatic aldehydes, DEAD (diethyl acetylenedicarboxylate), malononitrile, and <em>N</em>-aminophthalimide, using a minimal amount of triethylamine as a catalyst, conducted at ambient temperature in ethanol. The synthesized molecules were characterized by IR, NMR, mass spectrometry, and elemental analysis of C, H, and N. The molecular structures of specific compounds (5a-e) were explored <em>via</em> quantum theoretical studies using the B3LYP method and the 6–311 + G** basis set, leading to the acquisition of geometric parameters from optimized structures which were then corroborated with experimental data. Validation of the compounds' structures was accomplished through IR, ¹H NMR, ¹³C NMR, and elemental analysis. Further theoretical studies provided insights into the IR spectra, ¹H NMR, and ¹³C NMR chemical shifts for the ground state of these new 1,4-dihydropyridine derivatives. To compare this agreement, a correlation graph based on theoretical and experimental data was analyzed, showing a very good correlation. A slight discrepancy was observed between the calculated and experimental vibrational states, which may result from intermolecular hydrogen bonding. Furthermore, the theoretical calculations refer to the gas phase, whereas the experimental data pertain to the solid phase. In addition to analyses of the frontier molecular orbitals (FMOs), the total density of states (DOS), molecular electrostatic potential (MEP), NBO, Mulliken atomic charges, and thermodynamic parameters. A strong concordance between the theoretical predictions and experimental findings was established.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102127"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552916","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":"Interaction of methyl orange with cationic surfactant (DTAB) under the influence of anionic polyelectrolyte (NaCMC) in ethanol/water solvent mixtures: A UV–visible spectroscopic investigation","authors":"Shiv Narayan Yadav ,&nbsp;Summi Rai ,&nbsp;Biswajit Sinha ,&nbsp;Ajaya Bhattarai","doi":"10.1016/j.rechem.2025.102130","DOIUrl":"10.1016/j.rechem.2025.102130","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The purpose of this novel investigation is to thoroughly examine and assess the spectral properties of methyl orange (MO) and its impact on the micellization behavior of dodecyl trimethylammonium bromide (DTAB) in sodium carboxymethyl cellulose (NaCMC) solution in various volume (vol.) fractions of ethanol in water (0, 0.1, 0.2, and 0.3) at 298.15 ± 0.2 K. According to the findings, the CMC* values calculated using spectroscopic data increase in the order listed below: (CMC*&lt;span&gt;&lt;math&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; 0.0200)&lt;sub&gt;0.3&lt;/sub&gt;&lt;span&gt;&lt;math&gt;&lt;mo&gt;&gt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; (CMC*&lt;span&gt;&lt;math&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; 0.0182)&lt;sub&gt;0.2&lt;/sub&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&gt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; (CMC*&lt;span&gt;&lt;math&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; 0.0163)&lt;sub&gt;0.1&lt;/sub&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&gt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; (CMC* &lt;span&gt;&lt;math&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;0.0145)&lt;sub&gt;water&lt;/sub&gt;. The Gibbs energy of micellization (&lt;span&gt;&lt;math&gt;&lt;mo&gt;∆&lt;/mo&gt;&lt;msubsup&gt;&lt;mi&gt;G&lt;/mi&gt;&lt;mtext&gt;m&lt;/mtext&gt;&lt;mtext&gt;o&lt;/mtext&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;)has a less negative value &lt;span&gt;&lt;math&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mo&gt;∆&lt;/mo&gt;&lt;msubsup&gt;&lt;mi&gt;G&lt;/mi&gt;&lt;mtext&gt;m&lt;/mtext&gt;&lt;mtext&gt;o&lt;/mtext&gt;&lt;/msubsup&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; -19.07 kJ mol&lt;sup&gt;−1&lt;/sup&gt;)&lt;sub&gt;0.3.&lt;/sub&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&gt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mo&gt;∆&lt;/mo&gt;&lt;msubsup&gt;&lt;mi&gt;G&lt;/mi&gt;&lt;mtext&gt;m&lt;/mtext&gt;&lt;mtext&gt;o&lt;/mtext&gt;&lt;/msubsup&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; -19.51 kJ mol&lt;sup&gt;−1&lt;/sup&gt;)&lt;sub&gt;0.2&lt;/sub&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&gt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mo&gt;∆&lt;/mo&gt;&lt;msubsup&gt;&lt;mi&gt;G&lt;/mi&gt;&lt;mtext&gt;m&lt;/mtext&gt;&lt;mtext&gt;o&lt;/mtext&gt;&lt;/msubsup&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; -19.98 kJ mol&lt;sup&gt;−1&lt;/sup&gt;)&lt;sub&gt;0.1.&lt;/sub&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&gt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mo&gt;∆&lt;/mo&gt;&lt;msubsup&gt;&lt;mi&gt;G&lt;/mi&gt;&lt;mtext&gt;m&lt;/mtext&gt;&lt;mtext&gt;o&lt;/mtext&gt;&lt;/msubsup&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; -20.45 kJ mol&lt;sup&gt;−1&lt;/sup&gt;)&lt;sub&gt;water&lt;/sub&gt;with increasing ethanol contents in the solvent mixture, which also validates that raising the ethanol concentration inhibits micellization. On the other hand, the overall value of the binding constant increases in the trend: (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;mtext&gt;b&lt;/mtext&gt;&lt;/msub&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;119.41)&lt;sub&gt;water&lt;/sub&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&lt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;(&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;mtext&gt;b&lt;/mtext&gt;&lt;/msub&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;1152.71)&lt;sub&gt;0.1&lt;/sub&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&lt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;mtext&gt;b&lt;/mtext&gt;&lt;/msub&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;1248.55)&lt;sub&gt;0.2&lt;/sub&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&lt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;mtext&gt;b&lt;/mtext&gt;&lt;/msub&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;1304.05)&lt;sub&gt;0.3&lt;/sub&gt;&lt;span&gt;&lt;math&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mo&gt;∆&lt;/mo&gt;&lt;msubsup&gt;&lt;mi&gt;G&lt;/mi&gt;&lt;mtext&gt;b&lt;/mtext&gt;&lt;mtext&gt;o&lt;/mtext&gt;&lt;/msubsup&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;/math&gt;&lt;/span&gt;drops in the order: (&lt;span&gt;&lt;math&gt;&lt;mo&gt;∆&lt;/mo&gt;&lt;msubsup&gt;&lt;mi&gt;G&lt;/mi&gt;&lt;mtext&gt;b&lt;/mtext&gt;&lt;mtext&gt;o&lt;/mtext&gt;&lt;/msubsup&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;−11.85 kJ mol&lt;sup&gt;−1&lt;/sup&gt;)&lt;sub&gt;water&lt;/sub&gt; &lt;span&gt;&lt;math&gt;&lt;mo&gt;&gt;&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;mo&gt;∆&lt;/mo&gt;&lt;msubsup&gt;&lt;mi&gt;G&lt;/mi&gt;&lt;mtext&gt;b&lt;/mtext&gt;&lt;mtext&gt;o&lt;/mtext&gt;&lt;/msubsup&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102130"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143527339","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":"Development of novel pyrimidine-thio-triazoles targeting EGFR in breast Cancer cells via one-pot copper-catalyzed 1,3-dipolar cycloaddition","authors":"Bhanuprakash C. Narasimhachar ,&nbsp;Akshay Ravish ,&nbsp;Narasimha M. Beeraka ,&nbsp;Baburajeev Chumadathil Pookunoth ,&nbsp;Shreeja Basappa ,&nbsp;Divakar Vishwanath ,&nbsp;Kanchugarakoppal S. Rangappa ,&nbsp;Omantheswara Nagaraja ,&nbsp;Mahendra Madegowda ,&nbsp;Paduvalahippe Gowdegowda Chandrashekara ,&nbsp;Basappa Basappa","doi":"10.1016/j.rechem.2025.102150","DOIUrl":"10.1016/j.rechem.2025.102150","url":null,"abstract":"<div><h3>Background</h3><div>Heterocycles are vital in medicinal chemistry due to their diverse pharmacological activities against various diseases. The development of innovative synthetic methods for heterocycles is ongoing, aiming to explore their full therapeutic potential. The epidermal growth factor receptor (EGFR) is a key target in breast cancer (BC) treatment due to its significant role in disease progression.</div></div><div><h3>Objective</h3><div>This study aims to develop novel heterocyclic compounds containing benzimidazole, pyrimidine, and triazole derivatives, designed to target EGFR in breast cancer cells.</div></div><div><h3>Methods</h3><div>The synthesis of the heterocyclic compounds was carried out using a one-pot CuI-catalyzed aryl amination followed by a Huisgen 1,3-dipolar cycloaddition reaction. The cytotoxic effects of the synthesized compounds were assessed using IC₅₀ assays against MCF-7 breast cancer cells, with Tamoxifen and Doxorubicin as internal controls. Molecular docking studies were conducted to explore the binding interactions within the EGFR ATP-binding site. Further, molecular dynamics (MD) simulations were performed for 100 ns to validate the stability and interactions of the active compounds.</div></div><div><h3>Results</h3><div>Compounds <strong>6a</strong> and <strong>6b</strong> demonstrated significant cytotoxic activity with IC₅₀ values of 29.62 μM and 41.8 μM, respectively. <em>In silico</em> docking revealed that both compounds fit well into the ATP-binding site of EGFR, showing binding affinities of −7.27 kcal/mol for <strong>6a</strong> and − 7.45 kcal/mol for <strong>6b</strong>. MD simulations confirmed the stability of these interactions, with <strong>6a</strong> forming a more stable complex, suggesting its potential as a more effective EGFR inhibitor.</div></div><div><h3>Conclusion</h3><div>The newly synthesized heterocyclic compounds exhibit potent cytotoxic effects against MCF-7 breast cancer cells and strong binding affinities to EGFR, indicating their potential as therapeutic agents. These findings warrant further investigation and optimization through preclinical and clinical studies to enhance their therapeutic efficacy against breast cancer.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102150"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510763","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":"An investigation of the monoamine oxidase inhibition properties of benzothiazole derivatives","authors":"Anandie le Roux ,&nbsp;Anél Petzer ,&nbsp;Stephanus J. Cloete ,&nbsp;Jacobus P. Petzer","doi":"10.1016/j.rechem.2025.102142","DOIUrl":"10.1016/j.rechem.2025.102142","url":null,"abstract":"<div><div>Literature reports that alkyloxy substituted coumarin derivatives inhibit the monoamine oxidase (MAO) enzymes, specifically the MAO-B isoform. To further investigate this finding, the present study synthesised and evaluated a series of alkyloxy substituted benzothiazole derivatives as potential inhibitors of human MAO-A and MAO-B. The results showed that 6-((4-nitrobenzyl)oxy)benzo[<em>d</em>]thiazole (<strong>1f</strong>) was the most potent MAO-A inhibitor with an IC₅₀ value of 0.336 μM, while the most potent MAO-B inhibitors were 6-((3-chlorobenzyl)oxy)benzo[<em>d</em>]thiazole (<strong>1e</strong>) and 4-((benzo[<em>d</em>]thiazol-6-yloxy)methyl)benzonitrile (<strong>1i</strong>), which both demonstrated IC₅₀ values of 0.0028 μM. For comparison, the reference MAO-A and MAO-B inhibitors, toloxatone and safinamide, exhibited IC₅₀ values of 1.67 and 0.240 μM, respectively. Potential binding modes and interactions of the inhibitors with MAO were proposed with molecular docking. This study concluded that the benzothiazole derivatives were potent and specific MAO-B inhibitors. Inhibitors of MAO-A are used to treat neuropsychiatric disorders (e.g., depression and anxiety disorder), while MAO-B inhibitors are established therapy for Parkinson's disease.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102142"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510766","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":"Dendritic fibrous NiMn2O4 in concrete-based materials for oxidative desulfurization of real fuel","authors":"Seyed Mahdi Saadatmand ,&nbsp;Amin Honarbakhsh ,&nbsp;Seyed Mojtaba Movahedifar ,&nbsp;Mehdi Nobahari ,&nbsp;Rahele Zhiani","doi":"10.1016/j.rechem.2025.102165","DOIUrl":"10.1016/j.rechem.2025.102165","url":null,"abstract":"<div><div>Dendritic nanofibrous NiMn₂O₄ (<em>DF</em>NiMn₂O₄) was sustainably synthesized from Ni(NO₃)₂ and Mn(NO₃)₂. It was subsequently incorporated into concrete mortar. The effectiveness of <em>DF</em>NiMn₂O₄ and photocatalytic mortar in light-driven petroleum desulfurization was evaluated. The photoluminescence spectra and desulfurization efficiency of the <em>DF</em>NiMn₂O₄, after immersion in an artificial concrete pore fluid, were assessed to determine its synthetic steadfastness. The desulfurization efficiency of the mortar enhanced as the <em>DF</em>NiMn₂O₄ dosage increased. This concrete demonstrates excellent efficiency in promoting desulfurization under environmentally sustainable conditions. The approach outlined in this study provides multiple advantages, such as considerable economic benefits and compatibility with diverse functional groups. Additionally, these reactions can efficiently process various compounds, including synthetic fuels, sulfur mustard simulants, and natural gasoline. The study revealed that the addition of <em>DF</em>NiMn₂O₄ improved the durability, mechanical properties, and overall resilience of the cement samples. The incorporation of <em>DF</em>NiMn₂O₄ led to a decrease in chloride ion permeability and a reduction in the material's void volume. Additionally, the presence of <em>DF</em>NiMn₂O₄ enhanced the cement mortar's ability to resist compressive forces compared to the control samples.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102165"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552922","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":"A new modelling approach for the pyrolysis step in biomass gasification","authors":"Otto A. Ortiz,&nbsp;Laura M. Orozco,&nbsp;Luis A. Rios","doi":"10.1016/j.rechem.2025.102146","DOIUrl":"10.1016/j.rechem.2025.102146","url":null,"abstract":"<div><div>The main goal of this work was to develop an improved pyrolysis model that can be used for gasification simulation. The improvement consisted in introducing additional mass and energy balance equations to two highly cited models, as well as introducing a set of tar model compounds, which are important for modelling the subsequent gasification stages. These changes led to novel results such as: the new model does not give negative concentrations and yields of the products (the already reported ones do), yields of tar model molecules can be predicted in a more accurate fashion that previous models, empirical correlations with extremely low fitting used in reported models are no longer needed. After applying several selection criteria, an improved empirical model for the pyrolysis step in biomass gasification was developed. This improved model allowed obtaining all the parameters that are needed for the further simulation of the gasification process: yield of main pyrolytic fractions, concentrations of gas molecules, element composition of char, element composition of tar and concentrations of molecules present in tar. Reported models have not covered this last issue and it is crucial for the modelling of the gasification reactions. The selected model has element mass balance deviations lower than 6 % and low deviations from the experimental results reported for several biomass samples. The minimum of a sum of squares method, used to solve the equation systems, allowed imposing the positive-value condition for yields and concentrations, leading to physically sound results.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102146"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520161","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":"Design of a new colorimetric chemosensor based on indicator displacement assay for rapid and selective detection of total phosphate","authors":"Zahra Aryan,&nbsp;Habibollah Khajehsharifi,&nbsp;Hamid Reza Rajabi","doi":"10.1016/j.rechem.2025.102145","DOIUrl":"10.1016/j.rechem.2025.102145","url":null,"abstract":"<div><div>The present study introduces a simple, rapid, and selective method for detecting and determining total phosphate anions (Pi) using an indicator displacement assay (IDA) approach. A simple probe of Yttrium: Eriochrome cyanine R (Y: ECR complex) was chosen to detect Pi. When phosphate anions were added to the Y: ECR complex solution, it caused a color change from purple to yellow, at an optimal pH of 7.00. As the concentration of Y³⁺ increased, the absorption intensity at 441 nm gradually decreased, while a new absorption peak appeared at 531 nm (Δλ = 90 nm). Then, adding phosphate anions to the resulting complex solution increased the absorption intensity at 531 nm and an increase at 441 nm. This significant change was due to the release of ECR and forming a more stable complex between the Pi and Y³⁺. A linear response (R² = 0.9924) was observed within the Pi concentration range of 2.27 to 39.3 μM, with a detection limit of 0.55 μM. A good relative standard deviation (RSD = 1.39 %) was achieved over 10 replicates under optimal conditions. The IDA-based chemosensor was successfully used to recover the total phosphate in water samples (94.25–99.60 %) and urine samples (97.80–103.60 %).</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102145"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520071","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":"Cadmium removal from aqueous solutions using olive stone activated carbon","authors":"Karam Haddad ,&nbsp;Mohammad Ghafer ,&nbsp;Hana Salman ,&nbsp;Hossam El-Rakkad","doi":"10.1016/j.rechem.2025.102137","DOIUrl":"10.1016/j.rechem.2025.102137","url":null,"abstract":"<div><div>Activated Carbon (AC) was made from olive stone (OS), which is the basic material in olive industry wastes, by chemical treatment using phosphoric acid H₃PO₄ at 80 % concentration, then a heat treatment at 500 °C for two hours. Olive stone activated carbon (OSAC) was used as an adsorbent to remove Cadmium from aqueous solutions. The morphological and functional groups of the OSAC were determined by SEM, XRD, and FTIR analysis. The optimal conditions for the removal process were studied, and the results showed that the conditions required to reach the highest removal capacity are as follows: contact time of 180 min, particle size of ds ≤ 100 μm, solution pH of 6–7 and OSAC concentration of 0.1 g per 25 mL. The results showed that the adsorption in this study follows the Freundlich model with the correlation coefficient (R² = 0.9943) with maximum removal efficiency (91.6 %), which indicates that the adsorption is competitive and the effective sites are not equal in adsorption capacity.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102137"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520074","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":"Oxidant-free annulation of α-hydroxy ketones with diamines using aluminum(III) chloride: A supramolecular approach for practical quinoxaline synthesis","authors":"Maryam Farajpour Mojdehi,&nbsp;Hani Sayahi,&nbsp;Saeed K. Amini,&nbsp;Farshid Mohsenzadeh,&nbsp;Hossein Reza Darabi,&nbsp;Kioumars Aghapoor","doi":"10.1016/j.rechem.2025.102148","DOIUrl":"10.1016/j.rechem.2025.102148","url":null,"abstract":"<div><div>The conventional reaction of α-hydroxy ketones (acyloins) with arene-1,2-diamines typically requires an oxidant to facilitate a tandem oxidative condensation, resulting in quinoxaline derivatives. In this study, an innovative approach has been introduced that eliminates the need for an oxidant, serving as an alternative to tandem oxidative protocols. Inspired by the ability of 3-hydroxyflavones to chelate Al(III) ions, this study focused on exploring the self-activation of acyloins with AlCl₃ in the oxidant-free synthesis of quinoxalines via the formation of the acyloin@AlCl₃ complex. Thus, when aromatic 1,2-diamines were exposed to the activated acyloin@AlCl₃ complex under ethanolic conditions, high to excellent yields of quinoxalines were achieved. Additionally, the effect of other metal chlorides on the reaction was systematically investigated. To elucidate the specific role of aluminum(III) chloride in the annulation process, density functional theory was employed to show that the benzoin is activated in the presence of AlCl₃ for further condensation reaction. Experimental validation of the model reaction, conducted through cyclic voltammetry corroborated the theoretical findings, demonstrating that benzoin exhibits greater electrochemical activity than benzene-1,2-diamine (<em>ortho</em>-PD) in the presence of AlCl₃. Collectively, these data revealed the self-activation of benzoin as the host through the incorporation of AlCl₃ as the guest.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102148"},"PeriodicalIF":2.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511501","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}