Journal of the Iranian Chemical Society最新文献

{"title":"Retro-aza-Henry-type conversion of β-nitrostyrenes to the related hydrazones using ascorbic acid-functionalized graphene as a catalyst","authors":"Hossein Tavakol,&nbsp;Nabiallah Abdollahi","doi":"10.1007/s13738-025-03194-z","DOIUrl":"10.1007/s13738-025-03194-z","url":null,"abstract":"<div><p>In a present report, a new method is developed for the conversion of β-nitrostyrenes and β-methyl-β-nitrostyrenes to their related hydrazones via a retro-aza-Henry-type conversion. Ascorbic acid-modified graphene oxide was used as an inexpensive, biocompatible, and metal-free catalyst for this reaction which catalyzed the reaction including the C=C double-bond breaking. Via this reaction, 20 different nitroolefin derivatives were successfully converted to the related hydrazones using 3 equivalents of hydrazine hydrate, 3 mL ethanol as a solvent, and 0.01 g catalyst in 4 h at room temperatures. The obtained yields were excellent and it was between 85 and 100% using both electron-releasing and electron-withdrawing groups in different positions. Moreover, the existence of methyl group at the beta position of the β-nitrostyrenes has no negative effect on the reaction. The synthesized catalyst showed appropriate recoverability, with only a 15% reduction in its efficiency after four runs.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"877 - 887"},"PeriodicalIF":2.2,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769665","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}

{"title":"Designing of nanocapsules of curcumin using native casein micelles and their physicochemical, structural, stability and bioavailability analysis","authors":"Ankita Hooda,&nbsp;Bimlesh Mann,&nbsp;Rajan Sharma,&nbsp;Abhishek Dutt Tripathi,&nbsp;Himanshu Kumar Rai,&nbsp;Sulaxana Singh,&nbsp;Kianoush Khosravi-Darani","doi":"10.1007/s13738-025-03187-y","DOIUrl":"10.1007/s13738-025-03187-y","url":null,"abstract":"<div><p>Casein (CN), the major milk protein, is a nanovehicle to deliver nutrients like calcium, phosphorus and protein. CN has been used in various forms like caseinates and reassembled micelles, to encapsulate bio-actives for their efficient delivery, although the inherent properties of CN like heat stability, functionality and digestibility are lost in these methods. Hence, present study focuses on utilization of native CN to nanoencapsulate model hydrophobic compound ‘Curcumin’ so as to protect it from degradation during processing and digestion, along with preserving the inherent properties of CN. The method is based on pH manipulation towards alkaline side assisted by solvent and mechanical stirring to facilitate opening of CN micelles to expose hydrophobic interior of micelles. This leads to hydrophobic interaction between the inner core and the curcumin which is also lipophilic in nature. It was then followed by bringing the pH to neutral sides, thereby subsequent closing to regain the original nanostructure of CN micelles with curcumin trapped inside it. The solution so prepared was dried to obtain powdered nanocapsules that have an Z-avg &amp; zeta potential (230.00 ± 1.50 nm, − 20.40 ± 0.48 mV) similar to CN micelles in buffalo skim milk (229.00 ± 1.13 nm, − 20.20 ± 0.86 mV). Transmission electron microscopy images of CN micelles with and without encapsulation were not significantly different again restating the fact that native structure was restored. The characteristic absorbance peak of FTIR around 3508 cm^− 1, which corresponds to the –OH stretching vibration of curcumin, disappeared after encapsulation, due to its reduced stretching and bending, confirming the binding to hydrophobic core of micelles. The encapsulation efficiency of the nanocapsules developed was excellent: 98.65 ± 0.35% in the liquid sample and 99.12 ± 0.12% for the dried formulation. The in vitro digestion studies concluded that approximately 95% of compound released under intestinal conditions; hence, curcumin was released with good bioavailability. Therefore, the curcumin was not only prevented from degradation under environmental and digestibility conditions but also the native structure of micelles was preserved. These types of nanocapsules have the potential to be incorporated in various food products to design functional foods that will have bioactive properties of the encapsulated compound as well as enhanced protein content due to CN.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"819 - 835"},"PeriodicalIF":2.2,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769737","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}

{"title":"Adsorption of Congo red and malachite green using chitosan derived from blue crab shells","authors":"Yeliz Ozudogru,&nbsp;Selin Gönülaçar,&nbsp;Esmanur Yüz","doi":"10.1007/s13738-025-03195-y","DOIUrl":"10.1007/s13738-025-03195-y","url":null,"abstract":"<div><p>The aim of this work was to evaluate the adsorption capacities of the acidic dye Congo red (CR) and the basic dye malachite green (MG), which are hazardous to the environment and human health in aquatic environments, using chitosan derived from blue crab shells, which are considered waste materials. By first extracting chitin and then chitosan from blue crabs, the maximum adsorption capacities of these dyes in aquatic solutions were investigated. Parameters such as pH, contact time, initial concentration of MG/CR, and temperature were analyzed. Characterization of the adsorbent was performed using Fourier-transform infrared spectroscopy (FTIR) and scanning electron microscopy. The FTIR findings showed that hydrogen bonds and C=O and N–H bending contributed to the adsorption of MG/CR. The equilibrium data were analyzed with Langmuir and Freundlich isotherms, and kinetic models were applied. The highest maximum adsorption capacities were 68 mgg⁻¹ for CR at 25 °C and 140 mgg⁻¹ for MG at 45 °C. Thermodynamic analysis revealed that MG adsorption was spontaneous and endothermic, whereas CR adsorption was exothermic. These results show that MG dye has a higher adsorption capacity (140 mgg⁻¹) compared to CR (68 mgg⁻¹) using chitosan derived from blue crab shells.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"889 - 902"},"PeriodicalIF":2.2,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769887","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}

{"title":"An efficient fluorescein-based fluorescent chemosensor for quick detection of Cu2+, Zn2+ and Ni2+ ions","authors":"Aruna,&nbsp;Arunava Agarwala,&nbsp;Ved Prakash Verma,&nbsp;Rahul Shrivastava","doi":"10.1007/s13738-025-03193-0","DOIUrl":"10.1007/s13738-025-03193-0","url":null,"abstract":"<div><p>A multi-metal colorimetric and fluorescent probe derived from 5-diethylamino salicylaldehyde and fluoresceinamine was synthesized, characterized and examined for metal ion sensing. In this probe, salicylaldehyde-derived Schiff base subunit provides an \"O–N–N\" coordination site for metal ion sensing, whereas fluoresceine is functioned as fluorogenic unit. The reported fluorescent probe showed fluorescence \"<i>turn-on</i>\" in response to metal ions in aqueous media with significant color changes from colorless to light green, yellow green and bright yellow upon binding with Cu²⁺, Ni²⁺ and Zn²⁺ ions, respectively. The synthesized probe simultaneously recognized these metal ions and distinguished by absorption and emission responses with detection limit of 0.25 nM for Cu²⁺, 7.76 nM for Ni²⁺ and 38.22 nM for Zn²⁺ in HEPES buffer-methanol (2:1, v/v) solvent mixture.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"871 - 876"},"PeriodicalIF":2.2,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769668","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}

{"title":"High-performance photocatalytic and antibacterial properties of WO3/ZnO honeycomb structures: synthesis and mechanistic insights","authors":"B. Subash,&nbsp;R. Sasikala","doi":"10.1007/s13738-025-03190-3","DOIUrl":"10.1007/s13738-025-03190-3","url":null,"abstract":"<div><p>A hexagonal honeycomb-structured WO₃-loaded ZnO catalyst was synthesized using a solvothermal method and characterized through various techniques, including FT-IR, XRD, FE-SEM, TEM, UV-Vis, DRS, PL, XPS, and BET measurements. The work novelty for WO₃-loaded ZnO photocatalysts refers to the innovative aspects and new contributions to the field of photocatalysis that come from the combination of tungsten oxide (WO₃) with zinc oxide (ZnO). This composite material is being studied to enhance photocatalytic activity under various conditions, including UV, visible and solar light irradiation. Furthermore, it will increase enhanced photocatalytic efficiency, charge carrier separation, synergistic effect, tuning band gap and energy aligment, durability and stability, etc. The influence of tungsten concentration on the surface morphology, structure, and optical properties was thoroughly investigated. XRD analysis confirmed the hexagonal wurtzite structure, with crystallite size decreasing from 36.95 to 28.11 nm as the WO₃ loading increased. Surface morphology revealed irregularly shaped grains, including chain-like, hexagonal, and spherical nanoparticles with slight size variations. The introduction of tungsten notably altered the properties of ZnO nanoparticles, with the grain size playing a key role in these modifications. Additionally, the band gap decreased with 5 wt% WO₃ loading. Photoluminescence spectra showed an emission at 482 nm, corresponding to blue-green emission bands. Additionally, the synthesized WO₃/ZnO catalyst has also a wonderful photocatalytic performance in the degradation of three azo dyes: NBB, RR 120, and AR 27, when exposed to sunlight. Moreover, WO₃-loaded ZnO nanoparticles exhibited enhanced antibacterial effectiveness against <i>E. coli</i>, <i>S. typhimurium</i>, and <i>P. mirabilis</i> strains.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"849 - 869"},"PeriodicalIF":2.2,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769934","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}

{"title":"Design, synthesis, and biological evaluation of 3-phenylimidazo[1,2-a]pyridine derivatives as diverse enzyme inhibitors","authors":"Muhammad Ali,&nbsp;Khalid Mohammed Khan,&nbsp;Parham Taslimi,&nbsp;Shahbaz Shamim,&nbsp;Uzma Salar,&nbsp;Tugba Taskin-Tok,&nbsp;Syed Muhammad Saad,&nbsp;Muhammad Taha","doi":"10.1007/s13738-025-03186-z","DOIUrl":"10.1007/s13738-025-03186-z","url":null,"abstract":"<div><p>This study presents the single-step synthesis of a variety of 3-phenylimidazo[1,2-<i>a</i>]pyridine derivatives <b>1–24</b> by reacting different phenacyl bromides with 2-aminopyridine in the presence of DABCO (1,4-diazabicyclo[2.2.2]octane) as a base. Compounds were characterized by spectroscopic techniques to confirm their structures. All synthetic derivatives were evaluated against important metabolic drug targets, including human carbonic anhydrase I and II, <i>α</i>-glucosidase, and <i>α</i>-amylase enzymes. Pertinent to mention that all the synthetic analogs revealed potent inhibitory strength with K_i values in the range of 104.36—439.41 nM against hCA-I and 119.46—472.35 nM against hCA-II in comparison with the standard acetazolamide K_i = 466.53 ± 41.22 nM (for hCA-I) and K_i = 481.18 ± 33.05 nM (for hCA-II). All compounds showed potent inhibitory activity against <i>α</i>-glucosidase enzyme with IC₅₀ value 247.50—784.32 nM, compared to the standard acarbose = 22,800 nM. In addition, compounds were also identified as potent inhibitors of <i>α</i>-amylase with an IC₅₀ value of 342.67–1011.53 nM compared to the standard acarbose = 10,000 nM. In silico studies of the potential compounds <b>8</b>, <b>13</b>, <b>15</b>, <b>19</b>, <b>20</b>, and <b>21</b> against hCA-I, hCA-II, <i>α</i>-glycosidase, and <i>α</i>-amylase were performed to assess the enzyme–ligand interactions with the residues of the active-site target enzymes.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"797 - 817"},"PeriodicalIF":2.2,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769931","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}

{"title":"Synthesis, structural, optical and magnetic characterizations of SrTb1−xNixO3 nano particules for x = 0.25 and x = 0.5. Application: optoelectronics devices","authors":"O. Hnainia,&nbsp;L. Bessais,&nbsp;M. Jemmali,&nbsp;H. Chaker","doi":"10.1007/s13738-025-03183-2","DOIUrl":"10.1007/s13738-025-03183-2","url":null,"abstract":"&lt;div&gt;&lt;p&gt;Perovskite-like structures continue to attract considerable attention due to their industrial significance in developing innovative materials with practical applications across various fields, including white LEDs, solar cells, sensors, and photocatalysts. The advancement of ALnO₃ oxide semiconductor nanostructures with specific optical properties is crucial for the optoelectronics and luminescence industries. In this study, SrTb&lt;sub&gt;1−x&lt;/sub&gt;Ni&lt;sub&gt;x&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; compounds with &lt;i&gt;x&lt;/i&gt; values of 0.25 and 0.5 were synthesized using the sol–gel method. The structural, optical, and magnetic properties of the SrTb&lt;sub&gt;1−x&lt;/sub&gt;Ni&lt;sub&gt;x&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; compounds (for &lt;i&gt;x&lt;/i&gt; = 0.25 and &lt;i&gt;x&lt;/i&gt; = 0.5) were assessed through various analyses, including x-ray diffraction (XRD), scanning electron microscopy (SEM), Raman spectroscopy, UV–Vis absorption, and magnetic susceptibility measurements. X-Ray Diffraction studies showed that both compositions, SrTb&lt;sub&gt;0.75&lt;/sub&gt;Ni&lt;sub&gt;0.25&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; and SrTb&lt;sub&gt;0.5&lt;/sub&gt;Ni&lt;sub&gt;0.5&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;, crystallized in an orthorhombic system with the space group Pnma. The morphology and average grain size, as measured by scanning electron microscopy, were approximately 500–600 nm. Elemental analysis using energy-dispersive x-ray spectroscopy (EDX) allowed for the identification of the elemental composition of SrTb&lt;sub&gt;0.75&lt;/sub&gt;Ni&lt;sub&gt;0.25&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; and SrTb&lt;sub&gt;0.5&lt;/sub&gt;Ni&lt;sub&gt;0.5&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;. The effect of 50% nickel substitution in the SrTbO&lt;sub&gt;3&lt;/sub&gt; compound has been investigated using Raman spectroscopy, and the findings have been correlated with the perovskite structure. The orthorhombic symmetry (No. 62, &lt;span&gt;({D}_{2h}^{16})&lt;/span&gt;) was characterized by several Raman bands associated with the bending and stretching of (Tb/Ni)O&lt;sub&gt;6&lt;/sub&gt; octahedra and the presence of oxygen vacancies. UV–visible studies indicated absorption in the blue light region, attributed to the yellow-green color of the samples. The direct optical band gaps for SrTb&lt;sub&gt;0.75&lt;/sub&gt;Ni&lt;sub&gt;0.25&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; and SrTb&lt;sub&gt;0.5&lt;/sub&gt;Ni&lt;sub&gt;0.5&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; were found to be approximately 1.53 eV and 1.28 eV, respectively. These relatively low values suggest that these materials are semiconductors with promising potential for optoelectronic devices. Additionally, the yellowness of these compounds decreased compared to the parent oxide SrTbO&lt;sub&gt;3&lt;/sub&gt; after substituting terbium with nickel. Magnetic susceptibility measurements were conducted for both compounds in a temperature range of 2 K–300 K. Both compounds exhibited antiferromagnetic transitions at 31.46 K for SrTb&lt;sub&gt;0.75&lt;/sub&gt;Ni&lt;sub&gt;0.25&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; and at 32.3 K for SrTb&lt;sub&gt;0.5&lt;/sub&gt;Ni&lt;sub&gt;0.5&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;. Temperature-dependent magnetic susceptibilities were measured under zero-field-cooled (ZFC) and field-cooled (FC) conditions. A slight difference between ZFC and FC was observed below the Néel temperatures fo","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"755 - 768"},"PeriodicalIF":2.2,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769923","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}

{"title":"Influence of high-shear exfoliation and the stabilizer on the formation of exfoliated graphene nanosheets and its supercapacitive performances","authors":"Vignesh Murugadoss,&nbsp;Sushma N. Reddy,&nbsp;Ashok Kumar Subramania,&nbsp;Preethi Dhandapani,&nbsp;Saradh Prasad Rajendra,&nbsp;Mohamad S. AlSalhi,&nbsp;Subramania Angaiah","doi":"10.1007/s13738-025-03180-5","DOIUrl":"10.1007/s13738-025-03180-5","url":null,"abstract":"<div><p>Despite the extensive research on the preparation of graphene nanosheets, there is no suitable and optimized procedure for the large-scale production of 'defect-free' graphene monolayers. In addition, there is only a few works on the eco-friendly shear exfoliation of graphite using water as the solvent. However, no work has been reported on optimizing the critical parameters such as rotation speed and time duration (rpm) of shear homogenizer and concentration of stabilizer that determine the quality of graphene nanosheets. In this paper, an eco-friendly and scalable approach to prepare graphene nanosheets from natural graphite flakes using a high-speed shear homogenizer and sodium dodecyl sulfate (SDS) as an ionic stabilizer has been reported. As a result, the obtained efficiency of exfoliated graphene corresponding to the optimized condition is found to be 89%. Later, the exfoliated graphene is characterized by both physical characterization (i.e., Raman spectroscopy and FE-SEM) and electrochemical characterization. The electrochemical analysis reveals that the prepared graphene nanosheets exhibit a specific capacitance of 60.24 Fg⁻¹. This method is simple, inexpensive, environmentally friendly, and easy to scale up.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"733 - 742"},"PeriodicalIF":2.2,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769688","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}

{"title":"A novel robust principal component analysis-multivariate adaptive regression splines approach for BOD, COD, and NH3-N determination in wastewater","authors":"Sanaa Rijab,&nbsp;Mohammadreza Khanmohammadi Khorrami,&nbsp;Mahsa Mohammadi","doi":"10.1007/s13738-024-03170-z","DOIUrl":"10.1007/s13738-024-03170-z","url":null,"abstract":"<div><p>One of the biggest environmental contaminants is wastewater, which can impede global sustainable development. Visible-near infrared spectroscopy can be used to enhance the management, efficiency, and wise use of water resources. However, noise information and the large dimensionality of spectral data frequently limit how accurate spectral models are for water quality metrics. The rPCA-MARS model will use visible-near infrared spectral data as a novel analytical technique for estimating the contents of biological oxygen demand, chemical oxygen demand, and NH₃-N in WW. The MARS model will be built once the spectral data have been subjected to the rPCA algorithm to get principal component scores. The MARS model utilizes six PC scores as its input variables. The piecewise-linear and cubic MARS model will be used to build a mathematical correlation between the COD, BOD, and NH₃-N content for each component (Y) and the data matrix (X). The rPCA-MARS model is calibrated using a set of 42 samples. An independent test set of 16 samples is then used to evaluate its performance. We will employ the duplex algorithm to select calibration and prediction sets from the data matrix. Prior to running the rPCA-MARS model on the spectral data, we will employ moving average smoothing and SNV transformation for data processing. Coefficient of determination (R²), adjusted R-squared (R²_adj), R² estimated by generalized cross-validation (R²GCV), and mean square error (MSE) were used to assess the effectiveness of the rPCA-MARS model. Both piecewise-linear and piecewise-cubic rPCA-MARS models demonstrated excellent performance for BOD, COD, and NH₃-N determination on the calibration and test sets. High R² values (&gt; 0.93) in both datasets indicate a strong correlation between predicted and observed values. Additionally, the high adjusted R² (0.93) suggests that the model effectively avoids overfitting. Furthermore, the relatively high R²GCV (0.90) confirms both the model’s accuracy and generalizability.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 3","pages":"575 - 587"},"PeriodicalIF":2.2,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581112","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}

{"title":"Synthesis, biological activity and molecular docking study of some new compounds incorporating oxygen-, nitrogen-, and sulfur- heterocycles","authors":"Abdel Haleem M. Hussein,&nbsp;Abu-Bakr A. El-Adasy,&nbsp;Ahmed M. El-Saghier,&nbsp;Aboubakr H. Abdelmonsef,&nbsp;M. Olish","doi":"10.1007/s13738-025-03181-4","DOIUrl":"10.1007/s13738-025-03181-4","url":null,"abstract":"<div><p>In the present study, a new series of oxygen-, nitrogen-, and sulfur- heterocycles linked to benzyl moiety was designed and synthesized. So, condensation of 3-oxobutanamide <b>1</b> with malononitrile and ethyl cyanoacetate afforded the pyridinone derivative <b>4a &amp; 4b</b>. Reaction of <b>1</b> with malononitrile and sulfur element yielded thiophene derivative <b>8</b> and with arylidines <b>9a &amp; 9b, 15</b> yielded the proposed structures <b>11a &amp; 11b</b> and <b>18</b>. Further, condensation of <b>1</b> with <i>p</i>-aminophenol and/or hydrazine hydrate gave <b>22</b> and <b>23</b>, respectively. Also, treatment of <b>1</b> with 2-amino triazole furnished triazole pyrimidinone <b>27</b>. Diazotization and coupling of <b>1</b> with prepared azo compound <b>29</b> afforded the fused pyrazolone derivative <b>31</b>. Finally, reaction of <b>1</b> with chalcone furnished the pyridinone derivative <b>36</b>. The elucidation of structures of all synthesized compounds was confirmed by means of different spectroscopic techniques (IR, ¹H-, ¹³C-NMR, and MS). In addition, the synthesized compounds were screened for their in vitro antibacterial activities against Gram-positive bacteria, including <i>E. casseliflavus, K. kristinae</i>, <i>S. haemolyticus</i> and <i>B. subtilis</i>, along with Gram-negative bacteria, including <i>E. coli</i>. Compound <b>27</b>, followed by <b>36</b> exhibited highly antibacterial activities against all bacterial strains. Moreover, molecular docking studies were performed for the synthesized compounds against <i>E. coli</i> FabH-CoA complex structure (PDB ID: 1hnj) to identify their binding mode of actions. The results of in silico studies are in agreement with the biological studies, as compounds <b>27</b> and <b>36</b> showed the best binding affinities (− 9.3 and − 9.0 kcal/mol) against the target, respectively. In conclusion, compounds <b>27</b> and <b>36</b> could be utilized for development antibacterial inhibitors.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"22 4","pages":"743 - 754"},"PeriodicalIF":2.2,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143769848","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}