Results in Chemistry最新文献

{"title":"Design, synthesis, antitumor activities, molecular docking and ADMET of new benzochromenes, benzochromenopyrimidines, and benzochromeno-triazolopyrimidines","authors":"Rita M.A. Borik ,&nbsp;Ashraf H.F. Abd El-Wahab ,&nbsp;Abdullah A. Alamri ,&nbsp;Mohamed S. Mostafa ,&nbsp;Diaa Abd El-Samie Ibrahim ,&nbsp;Mohamed R. El-Aassar ,&nbsp;Ahmed A. Elhenawy","doi":"10.1016/j.rechem.2025.102557","DOIUrl":"10.1016/j.rechem.2025.102557","url":null,"abstract":"<div><div>The development of novel anticancer agents with enhanced efficacy and favorable safety profiles remains a major challenge in medicinal chemistry. In this study, a series of benzo [<em>h</em>] chromenes, benzochromenopyrimidines, and related heterocyclic derivatives <strong>4–14</strong> were designed, synthesized, and structurally characterized. These compounds were evaluated for their in vitro antiproliferative activity against three human cancer cell lines: <strong>HepG-2</strong>, <strong>HCT-116</strong>, and <strong>MCF-7</strong>. Among them, compounds <strong>11</strong> bearing a methyl group, and compound <strong>12</strong> bearing an amino group demonstrated the most potent cytotoxicity, with IC₅₀ values significantly lower than those of the reference drugs <em>5-Fluorouracil and Doxorubicin</em> across all tested cell lines. Molecular docking studies against DNA methyltransferase1 (DNMT1) revealed that both compounds adopted favorable binding orientations within the enzyme’s active site, suggesting a plausible epigenetic mechanism of action. Furthermore, comprehensive in silico ADMET profiling predicted excellent intestinal absorption and favorable drug-like properties for both lead compounds. These findings highlight compounds <strong>11</strong>, and <strong>12</strong> as promising candidates for further development as multi-target anticancer agents.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"17 ","pages":"Article 102557"},"PeriodicalIF":4.2,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144722017","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pursing Quinoline-8-Sulfonamide derivatives for the identification of potent NPPs inhibitors: In silico molecular docking, molecular dynamics simulations and density field theory (DFT) studies","authors":"Jamshed Iqbal ,&nbsp;Talha Islam ,&nbsp;Mariya al-Rashida ,&nbsp;Abdul Hameed ,&nbsp;Taseer Iftikhar ,&nbsp;Julie Pelletier ,&nbsp;Jean Sévigny ,&nbsp;Salman Alrokayan ,&nbsp;Maria Maqbool ,&nbsp;Khurshid Ayub ,&nbsp;Tajamul Hussain","doi":"10.1016/j.rechem.2025.102556","DOIUrl":"10.1016/j.rechem.2025.102556","url":null,"abstract":"<div><div>Nucleotide pyrophosphatase/phosphodiesterase (NPP) enzymes belong to a broad category of ectonucleotidase enzymes. These NPPs are responsible for hydrolysis of extracellular nucleotides (ATP to AMP) and are therefore important regulators in the purinergic cell signalling. Aberrant expression of NPP isozymes causes various diseases, including cancer, allergy and inflammation. In this study, a series of quinoline-8-sulfonamide derivatives (<strong>3a–3v</strong>) were synthesized and evaluated for their inhibitory potential against human NPP1 (<em>h</em>-NPP1) and <em>h</em>-NPP3. Most of the compounds exhibited significant activity against these enzymes. Notably, <em>N</em>-(2-fluoro-5-methylbenzyl)quinoline-8-sulfonamide (<strong>3d</strong>), <em>N</em>-(cyclohexylmethyl)quinoline-8-sulfonamide (<strong>3n</strong>), and <em>N</em>-(2-fluorophenyl)quinoline-8-sulfonamide (<strong>3q</strong>) were found to be potent inhibitors of <em>h</em>-NPP1, with IC₅₀ values of 0.812 ± 0.071, 0.731 ± 0.013, 0.78 ± 0.07 μM, respectively. Additionally, <em>N</em>-(2,4-dichlorophenyl)quinoline-8-sulfonamide (<strong>3</strong><strong>h</strong>) acted as a dual inhibitor of <em>h</em>-NPP1 (IC₅₀ = 1.23 ± 0.011 μM) and <em>h</em>-NPP3 (IC₅₀ = 0.871 ± 0.08 μM). To gain insight into the molecular interactions underlying inhibition, <em>in silico</em> molecular docking studies were conducted. The density functional theory (DFT) studies were also performed for geometry optimization and frequency calculation of the most potent quinoline-8-sulfonamide derivatives. Moreover, the frontier molecular orbital (FMO) analysis, molecular electrostatic potential (MEP) maps, as well as HOMO and LUMO orbitals were generated to better understand their electronic properties and reactivity profiles.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"17 ","pages":"Article 102556"},"PeriodicalIF":4.2,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144725077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phenolic compounds as eco-friendly corrosion inhibitor obtained by optimized extraction from residual broccoli leaves","authors":"Luana Barros Furtado ,&nbsp;Ricardo Costa Gomes da Silva ,&nbsp;Wendell Faria de Oliveira ,&nbsp;Maria José O.C. Guimarães ,&nbsp;Gabriel Batalha Leoni ,&nbsp;Erika Christina Ashton Nunes Chrisman ,&nbsp;Ladimir José de Carvalho ,&nbsp;Simone Louise Delarue Cezar Brasil ,&nbsp;José Antônio da Cunha Ponciano Gomes","doi":"10.1016/j.rechem.2025.102562","DOIUrl":"10.1016/j.rechem.2025.102562","url":null,"abstract":"<div><div>This study investigates the optimization of phenolic compound extraction from broccoli (<em>Brassica oleracea</em>) residual leaves. Through the Pareto analysis, it was identified that the ethanol-water ratio is the critical variable for maximizing phenolic content. The determined ideal conditions were 0.90 mL of ethanol per mL of water, 120 min of extraction, and 400 rpm. Notably, a 50:50 ethanolic extract exhibits superior antioxidant activity, underscoring the importance of solvent composition. Weight loss measurements (200 to 1700 ppm) at 303 to 333 K indicate increased efficiency with specific solvent proportions, with freeze-drying yielding slightly better results (95.88 %) than rotatory evaporation (89.49 %). Also, it was noticed that temperature enhances adsorption of organic compounds, with best inhibition observed at 1700 ppm, favoring improved performance. Electrochemical results indicated that the inhibitor efficiency decreases over time due to desorption, while surface characterization through confocal laser scanning microscopy confirmed reduced roughness in the presence of the inhibitor and incipient localized corrosion. Additionally, synergistic effects with intensifiers such as KI and DMSO (dimethyl sulphoxide) are noted, leading to enhanced corrosion protection (95.21 %) in aggressive acidic environments (15 % HCl). Overall, the broccoli-derived inhibitor demonstrates potential for effective corrosion inhibition for carbon steel across mild and aggressive acidic conditions.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"17 ","pages":"Article 102562"},"PeriodicalIF":2.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144704194","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cu/Zr-doped TiO2 nanocomposite based photocatalysts for sustainable visible-light hydrogen generation","authors":"Abu Summama Sadavi Bilal ,&nbsp;Gabriel Rodríguez-Ortiz ,&nbsp;Mursaleen Shahid ,&nbsp;Suhas Ballal ,&nbsp;Halijah Hassan ,&nbsp;Alisha Vashisht ,&nbsp;Nayan Banik ,&nbsp;Temur Eshchanov ,&nbsp;Bekzod Madaminov ,&nbsp;Muhammad Umair Ahsan Khan ,&nbsp;Rida Fatima","doi":"10.1016/j.rechem.2025.102561","DOIUrl":"10.1016/j.rechem.2025.102561","url":null,"abstract":"<div><div>The photocatalytic hydrogen (H₂) production under visible sunlight has gained global recognition as a viable energy source due to its renewable, clean, and sustainable approach. Bandgap engineering and surface modifications of the photocatalyst are crucial to effectively generating H₂ in the visible range and improving charge carrier (CC) usage. In this investigation, the simple hydrothermal method was used to develop an effective and stable Cu/Zr/TiO₂ (CZT) nanocomposite-based photocatalyst for hydrogen generation. The CZT nanocomposite-based photocatalyst was investigated for various structural, morphological, and optical characteristics. The XRD analysis disclosed the highly crystalline structure of the nanocomposite, while SEM images depicted an aggregation of small, roughly cubic, and irregularly shaped particles. Further, the effective electron transport was rendered by the CZT nanocomposites-based photocatalyst, which in turn facilitated the separation and movement of photogenerated charge carriers in a particular direction. The optimized CZT photocatalyst achieved an impressive H₂ production rate of 1241 μmol·g⁻¹·h⁻¹, significantly surpassing that of pristine TiO₂ nanoparticles (NPs) (561 μmol·g⁻¹·h⁻¹), Zr/TiO₂ (578 μmol·g⁻¹·h⁻¹), and Cu/TiO₂ NPs (693 μmol·g⁻¹·h⁻¹) by factors of 2.21, 2.15, and 1.79, respectively. Additionally, the CZT nanocomposite demonstrated exceptional stability, maintaining a consistent H₂ evolution rate over four consecutive photocatalytic (PC) cycles, confirming its durability. The enhanced H₂ evolution rate is due to synergistic characteristics of nanocomposites, including efficient electron transport, particle shape and size, oxygen vacancies, and improved visible light (VL) absorption.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"17 ","pages":"Article 102561"},"PeriodicalIF":2.5,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144704195","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Essential oil of Rosmarinus eriocalyx from Algeria and its biological activities","authors":"Abdelkader Gadoum ,&nbsp;Dyhia Boukirat ,&nbsp;Mohamed Chahbar ,&nbsp;Ahmed Adda ,&nbsp;Asma Henni ,&nbsp;Feriel Chenaoui ,&nbsp;Souhila Derbal ,&nbsp;Yacine Chaker ,&nbsp;Othmane Merah","doi":"10.1016/j.rechem.2025.102550","DOIUrl":"10.1016/j.rechem.2025.102550","url":null,"abstract":"<div><div><strong><em>Rosmarinus eriocalyx Jord. &amp; Fourr. 1866</em></strong>, an aromatic shrub, is a Lamiaceae. This species grows on the soil and pastures in mountainous areas a is used in traditionial medicine in Algeria. This species has never collected and studied from non-anthropised area The objectives of this study were to examine essential oil compostion of <em>R. eriocalyx,</em> harvested in unanthropised area, by spectroscopy (ATRF-FTIR) and chromatography (GC–MS) and its biological activities. Essential oil yield was 0.32 %. The first method demonstrated significantly higher precision, enabling the identification of 474 components with considerable detail. In contrast, the second method identified only 29 components. Polyphenols, flavonoids, and tannins were also assessed. The total concentration was 92.4 mg EAG/g E for polyphenols, 19.35 mg EQ/g E for flavonoïds) and 7.39 μg EAT/mg E for tanins. Furthermore, the FTIR spectra of these oils showed that the vibrational modes of monoterpenes, which were identified at 886, 1436, and 1644 cm⁻¹, predominate. The identified compounds in the essential oil of <em>R. eriocalyx</em>, accounted for 100 % of its composition. The major compounds of <em>Rosmarinus eriocalyx</em> essential oil are camphor (25.12 %), borneol (12.19 %), eucalyptol (14.58 %), and menthene (9.31 %). The biological analysis of <em>R. eriocalyx</em> essential oil has revealed its outstanding antioxidant, antifungal, and antibacterial properties. This pioneering study on <em>R. eriocalyx</em> is in the region. Gas chromatography combined with mass spectrometry (GC–MS) is used to analyze its chemical composition and biological activity for the first time. The unique methodology of this study suggests a considerable gain in species understanding.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"17 ","pages":"Article 102550"},"PeriodicalIF":4.2,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144725078","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, synthesis and analysis of Schiff based derivatives of Sulfadoxine drug and their metal complexes","authors":"Arshemah Qaisar ,&nbsp;Hafsa Khan ,&nbsp;Uzma Habib ,&nbsp;Shahzad Rasool ,&nbsp;Amina Mumtaz ,&nbsp;Tariq Mahmud ,&nbsp;Muhammad Asim Raza Basra","doi":"10.1016/j.rechem.2025.102560","DOIUrl":"10.1016/j.rechem.2025.102560","url":null,"abstract":"<div><div>Sulfa drugs are the substituted pyrimidines containing anti-infective agents. The two novel Schiff base (SB) ligands were designed using sulfadoxine (Schiff base-1 (SB-1) ligand) and (Schiff base-2 (SB-2) ligand), computed, synthesized, and characterized. These Schiff bases were further utilized to synthesize a series of cobalt(II), copper(II), iron(II), manganese(II), nickel(II), and zinc(II), complexes to identify stable metal Schiff base metal complexes with high anti-infective activity. The SB ligands and their metal complexes were then characterized by using different analytical techniques like FT-IR, NMR, and UV–visible spectroscopy, however, for the antibacterial and antimicrobial activities Agar well diffusion method and molecular docking studies were performed to study the inhibition against the dihydropteroate synthase (DHPS) protein of gram-positive and gram-negative bacteria. Results demonstrated that the formation of SB-2 metal complexes was more feasible as the reactions were exothermic, whereas the formation of SB-1 metal complexes was endothermic. Spectroscopic studies validated the formation of Schiff-based ligands as well as the formation of their metal complexes. Comparing the antimicrobial activity, Schiff base ligand, SB-1, shows maximum inhibition when bound with the zinc metal ([Zn(SB-1)₂(H₂O)₂]). On the other hand, the Schiff-based ligand, SB-2, shows the highest inhibition when bound to the manganese metal ([Mn(SB-2)₂(H₂O)₂]). Schiff bases and their metal complexes were designed using computational methods, synthesized, and analysed in the laboratory to identify their behavior towards the microbes. Comparing the results, it was concluded that both the [Zn(SB-1)₂(H₂O)₂] and [Mn(SB-2)₂(H₂O)₂] complexes, (Mn(SB-2)₂(H₂O)₂] show the maximum inhibition.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"17 ","pages":"Article 102560"},"PeriodicalIF":2.5,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144686611","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Matrix stiffness regulates the behavior of glioma cells by altering the expression of Cofilin-1","authors":"Zongmei Ding ,&nbsp;Cuimei Wang ,&nbsp;Jixin Jiang,&nbsp;Xu Jin,&nbsp;Shuangshuan Dong,&nbsp;Kangyang Lu,&nbsp;Wei Yang,&nbsp;Zilan Zhang","doi":"10.1016/j.rechem.2025.102559","DOIUrl":"10.1016/j.rechem.2025.102559","url":null,"abstract":"<div><div>Glioma is one of the most common tumors in the human brain. Gliomas are highly heterogeneous, invasive, and drug - resistant, making them difficult to cure. The aim of this study was to investigate the effects of different substrate stiffnesses on the morphology, migration, and invasion of the rat glioma cell line (C6). C6 cells were cultured with polyacrylamide hydrogels of different stiffnesses to investigate the effect of substrate stiffness on Cofilin-1 expression in C6 cells.When substrate stiffness increased, the expression levels of Cofilin-1, N-cadherin, RhoA, and ROCK increased. In contrast, the expression level of E-cadherin decreased with increasing substrate stiffness. Our research group found that Cofilin-1 expression is necessary for cells to sense and respond to changes in substrate stiffness, resulting in different metastatic potentials of these cells. Our study found that substrate stiffness plays a key role in the occurrence and development of glioma.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"17 ","pages":"Article 102559"},"PeriodicalIF":2.5,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144711697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterization and application of fluorescent carbon NANODOTS from dragon fruit peel as probes for detection of metal ions","authors":"Zakarias Seba Ngara ,&nbsp;Refli ,&nbsp;Redi Kristian Pingak ,&nbsp;Minsyahril Bukit ,&nbsp;Bernandus ,&nbsp;Jhonson Tarigan ,&nbsp;Reiner Ishaq Lerrick","doi":"10.1016/j.rechem.2025.102522","DOIUrl":"10.1016/j.rechem.2025.102522","url":null,"abstract":"<div><div>In this work, we demonstrate the production of highly fluorescent carbon nanodots (C-dots) from dragon fruit peel using carbonization method. The as-prepared C-dots have been characterized and applied as probes to detect zinc (Zn²⁺) ions. The characterization of the as-produced C-dots was conducted through the measurement of their absorption (Abs), photoluminescence (PL), and FTIR spectra before and after synthesis with Zn²⁺ ions, X-ray diffraction (XRD) patterns and transmission electron microscopy (TEM) image. The Abs spectrum of these C-dots demonstrated two Abs peaks at 250 and 292 nm corresponding with π → π* and n → π* transitions, respectively. The appearance of these two Abs peaks confirmed the formation of the C-dots from dragon fruit peel in ethanol solution. By using an excitation wavelength of 350 nm, the PL peak at 434 nm corresponds to the blue emission color of typical C-dots. Thus, the FTIR spectrum strongly displayed O<img>H and C<img>O bonds as hydroxyl and carbonyl groups on the surface of the C-dots, respectively. The characterization of XRD patterns and TEM image displayed an amorphous state and dispersed spherical shape of C-dots, respectively. Fortunately, the PL intensity of these C-dots quenched after coordination with Zn²⁺ ions with the enhancement of the concentration of Zn²⁺ ions. The quenching of the PL intensity of these C-dots through Zn²⁺ chelation demonstrated their sensing system up to the detecting limit of 3.2 μM.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"17 ","pages":"Article 102522"},"PeriodicalIF":2.5,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144694478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metallosupramolecular polymer generated from a N,N,O-tridentate (1,2,3-triazol-4-yl)-picolinamide (tzpa) ligand possessing terminal pyridyl units","authors":"Isabel N. Hegarty ,&nbsp;Hannah L. Dalton ,&nbsp;Chris S. Hawes ,&nbsp;Thorfinnur Gunnlaugsson","doi":"10.1016/j.rechem.2025.102553","DOIUrl":"10.1016/j.rechem.2025.102553","url":null,"abstract":"<div><div>The synthesis and characterisation of a new (1,2,3-triazol-4-yl)-picolinamide (<strong>tzpa</strong>) ligand <strong>HL1</strong> is described, achieved in three steps from commercially available starting materials. This ligand, possessing two terminal pyridyl units, was used in the generation of a copper-based coordination polymer formed in CH₃OH using [Cu(CH₃CN)₄](CF₃SO₃). The polymer, <em>poly-</em>[Cu₃(<strong>L1</strong>)₂(CF₃SO₃)(OCH₃)(H₂O)](CF₃SO₃)₂, is the first example of the use of an unsymmetric triply-bridging <strong>tzpa</strong> in coordination chemistry, giving a coordination polymer through <em>in situ</em> oxidation of Cu(I) to Cu(II) coupled with deprotonation of the <strong>tzpa</strong> ligand to the anionic <strong>L1</strong>^{<strong>−</strong>}.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"17 ","pages":"Article 102553"},"PeriodicalIF":2.5,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144713849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analysis of homogeneous and heterogeneous reactions in catalytically active ternary nanofluids with radiative effects over permeable 3D configuration via neural network computations","authors":"Asadullah ,&nbsp;S. Bilal ,&nbsp;Tomas Kozubek ,&nbsp;Muhammad Bilal Riaz ,&nbsp;Muhammad Yasir","doi":"10.1016/j.rechem.2025.102551","DOIUrl":"10.1016/j.rechem.2025.102551","url":null,"abstract":"<div><div>Dynamics of flowing liquids over 3D domain subjected to non-linear stretching has paramount essence in numerous phenomena related to instrumental design industry, aerospace setups, renewable energy optimization through solar and wind, molding and spinning of materials and many more. To exemplify the performance of liquids utilized in aforementioned procedures by raising heat transfer capabilities, insertion of amalgamated particles has been opted. Due to advancement in particle's structural analysis, recently, incorporation of three diverse natured particles to raise efficiency of thermal energy systems has been considered. In current study, a comparison between performance of two different tri-hybrid models (Xue and Yamada) has been executed. To make work more relevant to realistic situation, effectiveness of permeability, magnetic field and variable heat source has been included. Role of energy provided by radiative source to fluid carrying ternary nanoparticles has also been interrogated. Convective boundary constraint governed by Newtonian thermal flux is also accounted at the surface of domain along with involvement of homogenous and heterogenous reactions. Numerical simulations are manifested on developed system in ordinary differential form by using numerical approach. Back propagated neural networking procedure to predict desired outcomes and found good agreement between both numerical and neuro computing techniques. Outcomes indicates that heat flux coefficient elevates up to 15 % by utilizing physical properties of Yamada-Ota model in comparison to Xue model. It is also notified that the best validation performance of ANN Model-I is 2.44e-07 occur at 481 epochs while for Model-II this value is 1.75e-06 that happen at 776 epochs.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"17 ","pages":"Article 102551"},"PeriodicalIF":4.2,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144749204","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}