Journal of the Indian Chemical Society最新文献

{"title":"In-silico exploration of potential indoleamine 2,3-dioxygenase-1 inhibitors: An insight from docking, ADME and molecular dynamic simulations","authors":"Zahid Bashir Zargar ,&nbsp;Priyanka Rana ,&nbsp;Rahul Singh ,&nbsp;Manpreet Kaur ,&nbsp;Srinivasarao Mande ,&nbsp;K.V. Jovan Jose ,&nbsp;Deepak B. Salunke ,&nbsp;Neelima Dhingra ,&nbsp;Sandip V. Pawar","doi":"10.1016/j.jics.2024.101550","DOIUrl":"10.1016/j.jics.2024.101550","url":null,"abstract":"<div><div>Indoleamine-2,3-dioxygenase-1 (IDO1) catalysed tryptophan-kynurenine (Tyr-Kyn) pathway is essential for regulating various biological processes, including metabolism and immune responses. Recent reports on activation of Tyr-Kyn pathway during COVID-19 infection also highlights the significance of IDO 1 inhibition a new therapeutic target for treating complications of COVID-19. Consequently, IDO1 inhibitors are seen as emerging molecules for cancer therapy and several other diseases. There is a pressing need for development of novel potential IDO 1 inhibitors. The current study reports an identification of potential IDO1 inhibitors from library of reported IDO1 inhibitors (265 molecules) belonging to 32 categories/scaffolds. Initially molecular docking was carried out on the selected 265 molecules and are subsequently compared with reference drug Epacadostat. The result of the top 24 molecules with high D scores were compared with the reference (Epacadostat) and screened sequentially by ADME filters to find out a possible drug candidate(s). Furthermore, simulations for the stability determination, calculation of free energy of the binding was done on the four ligand-pocket complexes (<strong>8</strong>, <strong>43</strong>, <strong>66</strong>, <strong>and 243</strong>) in order to find the dynamic properties and confirm the docking results. Among four molecules, docking results of <strong>243</strong> and <strong>43</strong> ligands were found in agreement with the experimentally obtained results, and these compounds demonstrated to have potent activity and selectivity for IDO1 enzyme. The findings are useful and supportive and warrant further biological evaluation of potential IDO1 inhibitors <strong>243</strong> and <strong>43</strong>.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 2","pages":"Article 101550"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140730","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":"Artificial neural network based modeling and simulation of spiral wound Nano-filtration module and analyzing input responses for removal of Arsenic (Ⅴ) from potable water","authors":"Deepak Koundal,&nbsp;Shailendra Bajpai","doi":"10.1016/j.jics.2025.101579","DOIUrl":"10.1016/j.jics.2025.101579","url":null,"abstract":"<div><div>An increase in heavy metal contaminants such as arsenic (V) in potable water is a major health hazard and is a cause of fatal diseases and several body disorders. A reliable remedy to tackle this problem is Nano-filtration membrane, which is economical and does not allow heavy metal ions to permeate. However, input parameters should be set to an accurate value for better results, which is quite difficult. This study addresses the complexity of employing Artificial Neural Network (ANN) to model the Permeate Flux and percentage Rejection of a Nano-filtration membrane using the Deep Learning Toolbox in MATLAB. Initially, the number of neurons in the hidden layer were optimized and deployed for better results. The minimum value of the MSE (0.001325) was achieved with 10 neurons in the hidden layer. The developed model provides a coefficient of correlation (R) of 0.98022, which signifies a good-trained model. The trained ANN was then simulated to verify the model after the validation, effect of various input responses on Permeate Flux and percentage Rejection were studied. The best working range for T, TMP, Conct_F and pH would be 32 °C–23 °C, 7.5 bars–2.5 bars, 0.8 mg/l to 0.5 mg/l and 8 to 4.5, respectively when Flux would be kept under 40 l/m²h and rejection would be above 75 %.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 2","pages":"Article 101579"},"PeriodicalIF":3.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140785","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":"Assessment of clouding behaviour and physico-chemical parameters of triton X-100 and metformin hydrochloride drug mixture: Understanding the impacts of hydrotropic compounds","authors":"Sharmin Akhter Maya ,&nbsp;Tajmul Hasan ,&nbsp;Mahbub Alam ,&nbsp;Javed Masood Khan ,&nbsp;Mohammad Amir ,&nbsp;Shahed Rana ,&nbsp;Md. Anamul Hoque ,&nbsp;Mohammad Majibur Rahman ,&nbsp;Mohammed Abdullah Khan ,&nbsp;Amjad Islam","doi":"10.1016/j.jics.2025.101608","DOIUrl":"10.1016/j.jics.2025.101608","url":null,"abstract":"<div><div>The study of the effect of various hydrotropes (HYTs) on the clouding behaviour of surfactant-drug mixture is imperative to enhance the pharmaceutical preparation. The hydrophobic nature of organic compounds demands a rigorous approach to boost the solubility of sparingly soluble drugs or organic molecules in aqueous solvents. Hydrotropes (HYTs) could be a unique selection to improve the liquid solubility of drugs that are not much soluble in water. In order to investigate the liquid solubility of surfactant and drug, the cloud point (CP) or lower consolute temperature (LCT) detection technique was used to examine the clouding phenomenon of Triton X-100 (TX-100) and metformin hydrochloride (MMH) mixed system in aqueous solutions of HYTs (<em>o</em>-cresol, caffeine, nicotinamide, urea, and glycerol). The CP values of TX-100 + MMH drug mixture are increased in the presence of caffeine, nicotinamide, and urea whereas the CP values decreased in presence of <em>o</em>-cresol and glycerol. In the current investigation, the values of Gibbs free energy (<span><math><mrow><msubsup><mrow><mo>Δ</mo><mi>G</mi></mrow><mi>c</mi><mn>0</mn></msubsup></mrow></math></span>) were observed positive, so the clouding process was of TX-100 + MNH mixture nonspontaneous. But, when the HYT concentration rose, these values progressively experienced a drop. In aqueous HYTs media, the entropy change (<span><math><mrow><msubsup><mrow><mo>Δ</mo><mi>S</mi></mrow><mi>c</mi><mn>0</mn></msubsup></mrow></math></span>) was positive (except <em>o</em>-cresol, and glycerol), as well as the enthalpy change (<span><math><mrow><msubsup><mrow><mo>Δ</mo><mi>H</mi></mrow><mi>c</mi><mn>0</mn></msubsup></mrow></math></span>) was also found positive (except <em>o</em>-cresol, and glycerol). The <span><math><mrow><msubsup><mrow><mo>Δ</mo><mi>H</mi></mrow><mi>c</mi><mn>0</mn></msubsup></mrow></math></span> and <span><math><mrow><msubsup><mrow><mo>Δ</mo><mi>S</mi></mrow><mi>c</mi><mn>0</mn></msubsup></mrow></math></span> results indicate that intermolecular interactions, such as hydrogen bonding, dispersion forces, Debye forces, dipole-dipole interactions, as well as hydrophobic interactions, are the main forces between TX-100 + MMH in the presence of HYTs. The molar heat capacity <span><math><mo>(</mo><msubsup><mrow><mo>Δ</mo><mi>C</mi></mrow><mi>c</mi><mn>0</mn></msubsup><mo>)</mo></math></span>, compensation temperature (<em>T</em>_<em>c</em>), and intrinsic enthalpy gain (<span><math><mrow><msubsup><mrow><mo>Δ</mo><mi>H</mi></mrow><mi>c</mi><mrow><mn>0</mn><mo>,</mo><mo>∗</mo></mrow></msubsup></mrow></math></span>) were also computed and logically interpreted. Comprehending the surfactant-drug interaction is essential for developing efficient drug formulations and enhancing the surfactant-drug system for broad-ranges of industrial applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 3","pages":"Article 101608"},"PeriodicalIF":3.2,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143351180","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 and exploring the structural formation, different spectroscopic profiles, physicochemical and biological investigations of hydroxyapatite doped titanium nanocomposite using sol-gel process","authors":"P. Yasotha ,&nbsp;V. Kalaiselvi ,&nbsp;Blessymol B. ,&nbsp;C. Vidya ,&nbsp;S. Tamilarasu","doi":"10.1016/j.jics.2025.101603","DOIUrl":"10.1016/j.jics.2025.101603","url":null,"abstract":"<div><div>The hydroxyapatite (HAp) is a widely utilized as calcium phosphates (CaP)-based biomaterial field in antioxidant agents. However, TiO₂ is an inorganic complex that combines excellent mechanical abilities with bioactive features. In this research article, we reported that the HAp-doped TiO₂was effectively synthesized by performing the sol-gel technique and structurally analyzed by different analytical approaches. From X-ray diffraction, the average crystalline size of HAp-doped TiO₂ is measured to be 44.40 nm and the presence of a hexagonal crystalline phase is noted. The presence of functional group properties such as CH₃, OCN, OH, PO and Ca–P for the synthesized sample was characterized by the FT-IR technique. The formation of crystalline phases of the prepared sample with a crystalline size of about 35–45 nm and also elemental composition were analyzed using SEM and EDAX. The maximum electronic transition of HAp/TiO₂was identified at 275 nm, which shows the ultraviolet region in the UV–Vis spectrum. The result of the UV-DRS spectrum confirms the visible light region and the optical band gap value of HAp/TiO₂ was determined to be 3.99 eV, respectively. The emission spectrum of the synthesized nanocomposite shows the three significant spectral bands in the visible range, in which the very broad or strong near-band-edge emission band in the green region reveals their good optical activity. Furthermore, the cyclic voltammetry, electrons spin resonance and surface area studies were also analyzed and discussed in this research. The XPS study confirmed the presence of Ca, P, Ti and O in the synthesized sample.The morphology size of the prepared nanoparticles was measured to be approximately 25–35 nm using TEM micrograph image. Also, the d-spacing value calculated from HRTEM analysis corresponded to the interplanar of the (2 0 2) phase.The 2,2-Diphenyl-1-Picrylhydrazylradical test was utilized to assess the antioxidant activity of the bio-mediated nanocomposites that were created. Finally, the cytotoxicity shows that the HAp/TiO₂ material desired to inhibit this significant activity via IC₅₀ was obtained at 19.16 μg, which maybe a potential bone cancer agent.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 4","pages":"Article 101603"},"PeriodicalIF":3.2,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420574","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":"Enhancing current density of perovskite solar cells by modifying the electron transport layer","authors":"Saddam Hussain ,&nbsp;M.I. Khan ,&nbsp;Dalal Alhashmialameer ,&nbsp;Samy F. Mahmoud ,&nbsp;B.A. García-Grajeda ,&nbsp;J.M. Mendivil-Escalante ,&nbsp;Xueqing Xu","doi":"10.1016/j.jics.2025.101612","DOIUrl":"10.1016/j.jics.2025.101612","url":null,"abstract":"<div><div>Perovskite solar cells were fabricated utilizing a sol-gel spin-coating technique, using a 5 % concentration of Cd-doped metal and pure MAPbI₂Br. The resulting structure was proven to be cubic-structured by X-ray diffraction (XRD) analysis. More importantly, the introduction of Cd in MAPbI₂Br induced a higher grain size with reduced micro-strain. Some of the optical properties, including bandgap energy (E_g), extinction coefficients (k), refractive index (n), were measured by using UV–vis spectroscopy. Significantly, a reduced bandgap energy (E_g) of 1.95 eV was observed for the Cd-doped film, while the E_g value for the pristine film was determined as 1.99 eV. Our research presented the use of 4 % Mg-doped SnO₂ as a very effective electron transport layer for perovskite solar cells. This material is different from TiO₂, with a more deeply positioned conduction band and improved electron mobility. These characteristics facilitate the transfer of charges and minimize the buildup of charges at the interface. Significant outcomes were seen when these films were included into the fabrication of solar cells. The FTO/TiO₂/Mg–SnO₂/Cd-MAPbI₂Br/spiro-OMeTAD/Au solar cell achieved an efficiency of 10.73 %, J_sc = 12.35 mA/cm², V_oc = 1.07 V, and an FF = 0.81. This highlights the significance of TiO₂/Mg–SnO₂ bilayer in improving the extraction of electrons in solar cells based on MAPbI₂Br.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 3","pages":"Article 101612"},"PeriodicalIF":3.2,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143146876","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":"Multifunctional chitosan/montmorillonite/TiO2 nanocomposites: Correlating microstructure with dielectric and photocatalytic properties","authors":"Malek Lahbib ,&nbsp;Chadha Mejri ,&nbsp;Mohamed Bejaoui ,&nbsp;Sihem Ben Hassine ,&nbsp;Wael Chouk ,&nbsp;Abderrazek Oueslati ,&nbsp;Walid Oueslati","doi":"10.1016/j.jics.2025.101606","DOIUrl":"10.1016/j.jics.2025.101606","url":null,"abstract":"<div><div>A blend of polymer, clay, and metallic oxide is used to improve the inherent properties of hybrid nanocomposites (NCs). This work investigate the functional/microstructural characteristics of synthesized NCs made of TiO₂ nanoparticles (NPs), chitosan (CTS), and Na-montmorillonite (MMT). Solution blending is used to carry out the synthesis process. The correlation of results from analytical techniques, including as X-ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), Transmission Electron Microscopy (TEM), Impedance Spectroscopy (IS), and UV-VIS spectrophotometry, ensures the analysis accuracy. Microstructural analysis confirms successful NC synthesis, irrespective of initial stoichiometry. Semiquantitative XRD analysis reveals intensity and sharpness variations in specific reflections, indicating effective synthesis. Stoichiometric variations induce structural aberrations, manifesting as shifts in XRD reflection positions and intensity fluctuations. TEM/EDX studies demonstrate that increased clayey fraction abundance facilitates the intercalation process and exfoliation of organic-enclosing \"clay-particles”. Energy Dispersive X-ray Spectroscopy (EDS) mapping confirmed the successful NCs synthesis, revealing a homogeneous distribution of montmorillonite, chitosan, and TiO₂ nanoparticles with strong chemical compatibility between the components, despite a slight agglomeration of TiO₂ nanoparticles. FTIR spectroscopy reveals characteristic absorption bands of the polymer fraction, persisting across various initial synthesis ratios. This phenomenon is attributed to CTS surface modification, inducing oscillations in TiO₂ NPs' bandgap energy. IS analysis indicates that the synthesized NCs exhibit semiconductor-like behaviour and demonstrate dispersive characteristics with frequency-dependent power loss as dielectric materials. The photocatalytic efficacy of the nanocomposites was evaluated through Rhodamine B degradation experiments, revealing significant performance across samples. The analysis demonstrated a remarkable degradation of Rhodamine B achieving 98.3 % concentration reduction. The consistent appearance of the main peak around 5 min and the presence of additional peaks indicating degradation products confirm the efficient photocatalytic breakdown of the compound. These findings underscore the relationship between synthesis parameters, structural modifications, and functional properties.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 3","pages":"Article 101606"},"PeriodicalIF":3.2,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143146157","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 combined experimental and theoretical studies on organic single crystal diguanidinium squarate dihydrate for nonlinear optical applications","authors":"E. Manjula ,&nbsp;Suba Chandrasekar ,&nbsp;A. Bhavadharini ,&nbsp;K. Senthilkumar ,&nbsp;S. Janani ,&nbsp;G. Vinitha ,&nbsp;P. Murugakoothan","doi":"10.1016/j.jics.2025.101594","DOIUrl":"10.1016/j.jics.2025.101594","url":null,"abstract":"<div><div>An organic nonlinear optical single crystal, diguanidinium squarate dihydrate (DGSD) possessing high optical properties was synthesized successfully from an aqueous solution, at room temperature employing the solvent evaporation solution growth technique. Single crystal X-ray diffraction analysis confirmed its monoclinic crystal system, while powder X-ray diffraction validated its high crystallinity. ¹H and ¹³C NMR spectra have been examined and compared with theoretical spectra. The FTIR spectroscopic study identified the presence of distinctive functional groups. UV spectral analysis revealed a lower cutoff wavelength and high transparency of DGSD crystal. Laser damage threshold and luminescence properties were studied. The thermal stability of the compound was determined through differential thermal analysis, thermogravimetric analysis and differential scanning calorimetry analysis. By employing a Vickers hardness tester, the mechanical specifications of the title crystal were determined. The analysis revealed that the synthesized crystal falls within the classification of soft materials. Importantly, third-order nonlinear optical (NLO) characteristics of DGSD were meticulously explored through the Z-scan technique, showcasing high third-order NLO susceptibility. Computational studies, such as geometry optimization analysis, Frontier molecular orbitals, Hirshfeld surface analysis, Mulliken population analysis and Molecular electrostatic potential (MEP) were performed at B3LYP/6-311G++(d,p) level of theory using the Gaussian 16 software package. The chemical reactivity descriptors were determined from the energies of frontier molecular orbitals. Hirshfeld surface analysis confirms the intermolecular interactions in the crystal structure. The promising results from these studies underscore the potential of the diguanidinium squarate dihydrate crystal for use in nonlinear optical applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 3","pages":"Article 101594"},"PeriodicalIF":3.2,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143146262","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":"Investigation of phytochemicals and antibacterial efficacy in flower extracts of Vernonia amygdalina: Complemented molecular docking analysis","authors":"Abere Habtamu Manayia ,&nbsp;Fasih Bintang Ilhami ,&nbsp;Sapti Puspitarini","doi":"10.1016/j.jics.2025.101604","DOIUrl":"10.1016/j.jics.2025.101604","url":null,"abstract":"<div><div>The use of medicinal plants is vital for treating various ailments, particularly in developing countries like Ethiopia. Herein, we report on the phytochemicals of <em>Vernonia amygdalina</em> as a medicinal plant and its potential for antibacterial properties with supported molecular docking analysis. The flower components of this plant were extracted using petroleum ether, acetone, and methanol over 72 h. Moreover, the antioxidant inhibition efficiency of the petroleum ether extracts was lower in percentage than the other extracts while ferric-reducing antioxidant power was greater than that of the acetone and methanol extracts. The zone of inhibition of petroleum ether extracts is lower than acetone and methanol extracts against gram-positive bacterial strains of <em>Staphylococcus aureus</em>. Similarly, acetone was more effective than petroleum ether and methanol against gram-negative <em>Escherichia Coli (E. coli)</em>. More importantly, molecular docking analysis clearly demonstrated that <em>Vernonia amygdalina</em> flower extracts have bind to the active sites of specific proteins and higher binding affinity than antibiotics as native ligands which provide promising candidates for antibacterial activity. Overall, these findings describe that <em>Vernonia amygdalina</em> flower extracts have greater radical scavenging efficiency, and strong antibacterial activity, supporting its traditional use for treating various diseases.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 3","pages":"Article 101604"},"PeriodicalIF":3.2,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143146260","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":"Optimization of multi stage Co-pyrolysis process using municipal solid waste and sawdust blends: A hybrid approach using iso-conversional modeling and machine learning","authors":"Ishfaq Najar,&nbsp;Tanveer Rasool","doi":"10.1016/j.jics.2025.101605","DOIUrl":"10.1016/j.jics.2025.101605","url":null,"abstract":"<div><div>An innovative approach combining iso-conversional modeling with machine learning (ML), was used to study the co-pyrolysis of Municipal Solid Waste (MSW) and sawdust (SD) blends to optimize product yield along with their improved properties. Blends with MSW-to-SD ratios of 100:0, 90:10, 75:25, 60:40, and 0:100 were utilized and are represented as MSW, SM-I, SM-II, SM-III, and SD, respectively. The optimal conditions of the process were predicted and validated through state-of-the-art ML algorithms. Four machine learning models, Random Forest (RF), Support Vector Machine (SVM), Artificial Neural Networks (ANN) and Extra Trees (ET), were employed to evaluate the activation energy of the co-pyrolysis process. RF showed the highest accuracy (R² = 0.92), followed by ET (0.90), SVM (0.76), and ANN (0.71). The optimal process parameters for co-pyrolysis included a conversion rate of 0.55, heating rate of 10–40 °C min⁻¹, temperature range of 500–600 °C and blending ratio of 0.12–0.3. The study recorded an optimal activation energy range between 68 and 124 kJ mol⁻¹ for an efficient co-pyrolysis of the blends.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 3","pages":"Article 101605"},"PeriodicalIF":3.2,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143146875","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":"Green synthesis of iron oxide nanoparticles using Cissus rotundifolia and its antibacterial activity against wound pathogens","authors":"Rajeshkumar Shanmugam ,&nbsp;Sona Shree B ,&nbsp;Jayasree Anandan ,&nbsp;Tarad Abalkhail ,&nbsp;Abdulaziz M.S. Alqahtani ,&nbsp;Arpita Roy","doi":"10.1016/j.jics.2025.101599","DOIUrl":"10.1016/j.jics.2025.101599","url":null,"abstract":"<div><div>In this study, iron oxide nanoparticles (Fe₂O₃NPs) were green synthesized using <em>Cissus rotundifolia</em> (C–Fe₂O₃NPs) as a bioreduction agent with UV–visible spectroscopy used to monitor the progression of the reaction. The C–Fe₂O₃NPs were then characterized using Scanning Electron Microscopy, X-ray Diffraction Spectroscopy, and Fourier-transform Infrared Spectroscopy. C–Fe₂O₃NPs were examined for antimicrobial efficacy against wound pathogens, antioxidant and anti-inflammatory activities. The results display that green synthesized C–Fe₂O₃NPs show a characteristic UV–Vis absorption peak at 400 nm, with spherical and irregular morphology and a crystalline structure averaging 10.06 nm. Agar well diffusion and time-kill kinetics analysis revealed the potent antibacterial efficacy of C–Fe₂O₃NPs against <em>P. aeruginosa</em> followed by <em>K. pneumonia.</em> The antioxidant potential of the prepared C–Fe₂O₃NPs was investigated using DPPH radical scavenging activity (89.53 % inhibition), hydrogen peroxide radical scavenging activity (86.8 % inhibition), and the ferric-reducing antioxidant power assay (86.48 % reducing power). The anti-inflammatory efficacy of the C–Fe₂O₃NPs was evaluated through the bovine serum albumin denaturation assay (81 % inhibition), egg albumin denaturation assay (76 % inhibition), and membrane stabilization assay (86 % stabilization). These prepared nanoparticles demonstrated potent antibacterial activity against wound pathogens and have shown significant antioxidant and anti-inflammatory properties. Therefore, these green synthesized iron oxide nanoparticles have the potential to serve as an alternative to synthetic antibacterial drugs.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 3","pages":"Article 101599"},"PeriodicalIF":3.2,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143146257","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}