Journal of Molecular Structure最新文献

{"title":"New metabolites from Lepista sordida through liquid fermentation and their herbicidal activities","authors":"Jie Tan ,&nbsp;Renqing Zheng ,&nbsp;Jiyan Zhang ,&nbsp;Xinrui Liu ,&nbsp;Shiyong Wang ,&nbsp;Yongbiao Zheng","doi":"10.1016/j.molstruc.2025.142324","DOIUrl":"10.1016/j.molstruc.2025.142324","url":null,"abstract":"<div><div>Two new chlorinated sesquiterpenes, lepistatins <span>d</span>-E (<strong>1</strong>–<strong>2</strong>) and one new trinoreudesmane sesquiterpenoid (<strong>6</strong>) were discovered in the culture broth of <em>Lepista sordida</em>, along with six known compounds. The known compounds include two chlorinated sesquiterpenes, lepistatins A-B (<strong>3</strong>–<strong>4</strong>), one eudesmane-type sesquiterpenoid pterodontriol B (<strong>5</strong>), two trinoreudesmane sesquiterpenoids (<strong>7–8</strong>), and one diketopiperazine diatretol (<strong>9</strong>). Their structures were identified by analyzing their physicochemical properties, including NMR, HREIMS, UV, IR, circular dichroism, and single-crystal X-ray crystallography. Notably, in the germination inhibition test of <em>Arabidopsis thaliana</em> seeds, compounds <strong>5</strong> and <strong>9</strong> exhibited significant inhibitory activity, with IC₅₀ values of 88.48 μg/mL and 75.03 μg/mL, respectively. The discovery of these novel chlorinated sesquiterpenes and the significant bioactivity of the identified compounds underscore the potential of L. <em>sordida</em> as a source of new herbicidal agents.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142324"},"PeriodicalIF":4.0,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835361","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fluorescent indolocarbazoles: Photophysical properties, DFT studies and selective detection of CF3COOH","authors":"Yu Dong ,&nbsp;Pan Liu ,&nbsp;Xiao-Ling Zhou ,&nbsp;Qin-Qin Yang ,&nbsp;Xiang Yu Xiao ,&nbsp;Jing-Hao Yu ,&nbsp;Zhi-Chuan Shi ,&nbsp;Guo-Wei Deng ,&nbsp;Bing He","doi":"10.1016/j.molstruc.2025.142245","DOIUrl":"10.1016/j.molstruc.2025.142245","url":null,"abstract":"<div><div>The molecules containing the indolocarbazoles motif have attracted significant attention over the years, owing to the diverse implication of indolocarbazoles scaffolds in medicinal chemistry, photoelectronic materials and chromophores. In this work, the cobalt-catalyzed intramolecular oxidative cyclization of bi-indolnaphthoquinones under ligand-free conditions for the synthesis of indolocarbazoles has been developed. The synthesized products were evaluated on the photophysical properties and exhibited interesting fluorescence properties, which is promising for fluorescent probes. Each compound showed a colorimetric response upon addition of CF3COOH in contrast to other acids and the colorimetric sensors are even better, as the signaling event can be detected by the naked eye itself. Performed density functional theory (DFT) calculation helped to estimate quantum chemical reactivity parameters including electronic structure and reactivity of the synthesized compounds.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142245"},"PeriodicalIF":4.0,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pd-TiO2/ZnFe2O4 photocatalyst for photocatalytic degradation of ciprofloxacin under solar light irradiation","authors":"Suppuraj Palusamy ,&nbsp;Muthuvel Inbasekaran ,&nbsp;Shalini Anbazhagan ,&nbsp;Krishnakumar Balu ,&nbsp;Mani Durai ,&nbsp;Thirunarayanan Ganesamoorthy ,&nbsp;Siranjeevi Ravichandran ,&nbsp;Perwez Alam ,&nbsp;Mathivanan Durai ,&nbsp;Young-Ho Ahn","doi":"10.1016/j.molstruc.2025.142352","DOIUrl":"10.1016/j.molstruc.2025.142352","url":null,"abstract":"<div><div>This study reports the preparation of a Pd-TiO₂/ZnFe₂O₄ nanocomposite via a straightforward hydrothermal synthesis followed by thermal decomposition. The structural, morphological, and optical characteristics of the synthesized material were examined using techniques such as X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), energy dispersive X-ray (EDX), elemental mapping, UV–visible diffuse reflectance spectroscopy (UV-DRS), and photoluminescence (PL) analysis. The Pd-TiO₂/ZnFe₂O₄ nanocomposite exhibited enhanced light absorption across both UV and visible regions in comparison to pure TiO₂. Its photocatalytic efficiency was tested by degrading ciprofloxacin under irradiation. The composite demonstrated superior degradation performance over TiO₂ and TiO₂/ZnFe₂O₄, achieving the best results at neutral pH (7). Additionally, the catalyst retained its stability and activity over five consecutive reuse cycles. These findings highlight the potential of Pd-TiO₂/ZnFe₂O₄ as an efficient solar-driven photocatalyst for wastewater treatment applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142352"},"PeriodicalIF":4.0,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel bio-nanocatalyst Ni-CS NPs/MWCNT@AlFe2O4 for the click synthesis of 5-phenyl-1H-tetrazole","authors":"Nassir Saad Alarifi ,&nbsp;Mostafa R. Abukhadra ,&nbsp;Li-Yuan Chang","doi":"10.1016/j.molstruc.2025.142353","DOIUrl":"10.1016/j.molstruc.2025.142353","url":null,"abstract":"<div><div>This study introduces a novel bio-nanocatalyst, Ni-CS NPs/MWCNT@AlFe₂O₄, which consists of nickel-chitosan nanoparticles (Ni-CS NPs) anchored on magnetic multi-walled carbon nanotubes (MWCNTs) supported by an aluminum ferrite (AlFe₂O₄) matrix. This innovative catalyst is specifically engineered for the efficient click synthesis of 5-phenyl-1<em>H</em>-tetrazole through the reaction of benzonitrile with sodium azide. Leveraging the unique properties of its composite components, the Ni-CS NPs/MWCNT@AlFe₂O₄ catalyst facilitates rapid and selective synthesis under benign reaction conditions, enhancing both yield and reaction speed relative to conventional methods. Furthermore, the magnetic nature of the AlFe₂O₄ support allows for easy recovery and reuse of the catalyst, embodying principles of green chemistry by reducing waste and avoiding hazardous solvents. The catalyst was synthesized and characterized using various techniques, including (SEM), (TEM), and (XRD), confirming its structural integrity and magnetic properties. Notably, the bio-nanocatalyst exhibited excellent reusability, maintaining its activity over multiple reaction cycles without significant performance loss. This work highlights the potential of Ni-CS NPs/MWCNT@AlFe₂O₄ as an effective and sustainable catalyst for click chemistry, paving the way for further advancements in synthesizing nitrogen-rich heterocycles.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142353"},"PeriodicalIF":4.0,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and characterization of novel pyrazoline derivatives as dual α-amylase /α-glucosidase inhibitors: molecular modeling and kinetic study","authors":"Mohamed A. Abdelgawad ,&nbsp;Arafa Musa ,&nbsp;Ehab M. Mostafa ,&nbsp;Mohamed E. Shaker ,&nbsp;A.A. Nayl ,&nbsp;Samy Selim ,&nbsp;Mohammed M. Ghoneim ,&nbsp;Amr Farouk ,&nbsp;Heba A.H. Elshemy ,&nbsp;Asmaa G. Safi El-Din","doi":"10.1016/j.molstruc.2025.142350","DOIUrl":"10.1016/j.molstruc.2025.142350","url":null,"abstract":"<div><div>Different series of novel tri-substituted pyrazoline derivatives were designed, synthesized, and evaluated for their inhibitory effect against α-glucosidase and α-amylase. All the evaluated compounds showed fluctuating effects against both α-glucosidase and α-amylase with IC₅₀= 170.7 ± 5.24 to 2704.0 ± 2.32 uM and 60.37 ± 3.55 to 353.70 ± 3.95 <em>u</em>M as compared to standard acarbose (IC₅₀ = 558.0 ± 6.83 <em>u</em>M) and (IC₅₀ = 90.54 ± 5.11 <em>u</em>M), respectively. Obviously, compound <strong>10</strong> presented the strongest inhibitory activities among all evaluated compounds. It showed approximately 3-fold and 1.5-fold more potent against α-glucosidase and α-amylase, respectively, than standard. Interestingly, kinetic studies were performed for compound <strong>10</strong> to determine the target inhibiting mode. Furthermore, molecular modeling and ADME properties were also scrutinized to predict the binding mode of compound <strong>10</strong> and prove its stability in the enzymes binding pockets.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142350"},"PeriodicalIF":4.0,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842977","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel vanillin-derived Schiff Bases: Synthesis, characterization, antibacterial activity, enzyme inhibition, antioxidant activity, anti-inflammatory activity on LPS-induced RAW264.7 macrophage cell line, and In Silico studies","authors":"Burcu Demirbağ ,&nbsp;Metin Yildirim ,&nbsp;Mehmet Cimentepe ,&nbsp;Adem Necip ,&nbsp;Hakan Unver ,&nbsp;Eyüp Naci Tiftik","doi":"10.1016/j.molstruc.2025.142320","DOIUrl":"10.1016/j.molstruc.2025.142320","url":null,"abstract":"<div><div>In this comprehensive study, we investigated the cytotoxic and anti-inflammatory effects of two new vanillin Schiff Base (SB) compounds at various concentrations (1–100 μM) on RAW264.7 macrophage cells stimulated with LPS (μg/mL for 24 h). The levels of NFκB, IL-6, and TNF-α in LPS-stimulated RAW 264.7 macrophage cells treated with vanillin SB compounds (5–50 μM) for 24 h were measured using the ELISA method. ROS levels in all groups were determined using a DCFDA kit. <em>In silico</em> studies were also carried out on the synthesized compounds, and their antibacterial <em>(</em>against <em>S. aureus, E. faecalis, P. aeruginosa,</em> and <em>Escherichia coli)</em> and antioxidant activities were investigated. The results showed vanillin SB treatment affected cell viability, increased NFκB expression, and significantly reduced the production of proinflammatory cytokines and ROS levels (<em>p</em> &lt; 0.05). Vanillin SB-1 and 2 inhibited acetylcholinesterase enzyme. IC₅₀ and MIC values of vanillin SB-1 and 2 compounds were determined as 26.83 mM, 69.34 mM, and 62.5, 31.25 µg/mL, respectively. The MBC value of both compounds against <em>E. faecalis</em> was found to be 250 µg/mL. <em>In silico</em> docking revealed binding affinities of -6.086 and -6.060 kcal/mol for 2AZ5, -3.754 and -3.728 kcal/mol for 4ZS7, -5.258 and -7.726 kcal/mol for 2RAM, -9.405 and -9.319 kcal/mol for 1EVE (with tacrine at -7.746 kcal/mol), and -5.496 and -5.610 kcal/mol for 3G7B.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142320"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, molecular docking simulation, and antimicrobial activities of novel fused pyrimidine systems linked to N-arylacetamide and vanillin units as novel hybrid molecules via Hantzsch and Biginelli reactions","authors":"Ibrahim M.Z. Fares ,&nbsp;Mostafa E. Salem ,&nbsp;Merihan Saad Shafik ,&nbsp;Ismail A. Abdelhamid ,&nbsp;Ahmed H.M. Elwahy ,&nbsp;Nada S. Ibrahim ,&nbsp;Mohamed Abdel-Megid ,&nbsp;Hadeer M. Diab","doi":"10.1016/j.molstruc.2025.142345","DOIUrl":"10.1016/j.molstruc.2025.142345","url":null,"abstract":"<div><div>Bacterial infections pose a global issue, resulting in sickness and death, especially in underdeveloped nations. The challenge of resistance to current treatments is a significant worry in healthcare. Creating distinct molecules that do not engage with existing drugs is crucial for addressing resistance. In this context, a novel blend of hexahydro-[1,2,4]triazolo[5,1-<em>b</em>]quinazolines, tetrahydrobenzo[4,5]imidazo[2,1-<em>b</em>]quinazolines, and decahydropyrimido[4,5-<em>b</em>]quinolines linked to 2-methoxyphenoxy-<em>N</em>-arylacetamide moieties via Biginelli and Hantzsch reactions is disclosed. Spectroscopy elements and data were used to confirm the compositions of the new compounds. The antibacterial efficacy of all the synthesized compounds was evaluated against different bacterial strains. The antibacterial effectiveness of the synthesized compounds was evaluated against four distinct bacterial strains. Compound <strong>22c</strong> exhibited the greatest inhibition zone (23 ± 0.7 mm) against Pseudomonas aeruginosa when compared to Gentamycin (21 ± 0.5 mm). Compounds <strong>22a</strong> and <strong>22c</strong> demonstrated identical lowest minimum inhibition concentrations (MIC), recorded at 156.3 µg/mL. Molecular docking studies revealed that compounds <strong>22a-d</strong> exhibited high binding affinities to bacterial glycosyltransferase and β-ketoacyl-ACP-synthase III when compared to Gentamycin.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142345"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Blue-red self-calibrating signals for aqueous oxygen from a composite structure of carbon dots and Ru probe","authors":"Xiaojuan Zhao ,&nbsp;Yun Ye ,&nbsp;Xiuya Ye ,&nbsp;Ruimin Li ,&nbsp;Yongqiang Liao","doi":"10.1016/j.molstruc.2025.142349","DOIUrl":"10.1016/j.molstruc.2025.142349","url":null,"abstract":"<div><div>The detection of dissolved oxygen in aqueous solutions is an important issue in various fields. In this work, we prepared efficient blue-emitting carbon dots (CDs, emission wavelength=453 nm, quantum yield=25.8%)) using the fibers of Euonymus bungeanus as a starting material through a classic hydrothermal method, serving as the reference, and red-emitting Ru(II) compounds (emission wavelength=705-710 nm, quantum yield=9.2-10.4%), which harvested the blue emission and were thus excited by the CDs, serving as the probe. Ru(II) complexes with terpyridine-derived ligands having different bonding groups (-NH₂ and -COOH) were compared to find the optimal sensing performance. The covalent bonding between the carbon dots and the Ru(II) probe was expected to exhibit ratiometric sensing signals for dissolved oxygen. The Ru(II) probes and the CDs were discussed carefully, including single molecular structure, electronic transition, absorption, emission, excitation, quantum yields, and lifetime, which confirmed an energy transfer from the CDs to the Ru(II) probe. The resulting composite sample (denoted as Ru1@CDs) was analyzed by micromorphology analysis, XRD, IR, and elemental analysis. A probe loading level was determined as 18.45%, with an energy transfer efficiency (CDs → probe) as high as 26.3%. Ru1@CDs showed good sensing selectivity and a linear correlation with the concentration of dissolved oxygen, with a fitting equation of <span><math><mrow><mrow><msub><mi>I</mi><mn>0</mn></msub><mspace></mspace><mo>/</mo><mspace></mspace><mi>I</mi></mrow><mo>=</mo><mn>1.462</mn><mo>+</mo><mn>3.716</mn><mo>·</mo><mo>[</mo><msub><mi>O</mi><mn>2</mn></msub><mo>]</mo></mrow></math></span>, a LOD of 0.12 mg/L, and a short response time of ∼140 s. The sensing mechanism was proven as a dynamic collision between the Ru(II) probe and O₂. The novelty of this work was the combination of two luminescent components and the corresponding emission color change from deep-red at low [O₂] levels (∼0.6 mg/L) to blue at high [O₂] levels (∼10 mg/L).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142349"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Utilization of sustainable nanocatalysts for the conversion of vulnerable waste oil into biodiesel","authors":"Abbas Sabahi Namini ,&nbsp;Sunghoon Jung ,&nbsp;Nazmiye Gökçe Altınçekiç ,&nbsp;Hyunho Noh ,&nbsp;Mohammad A. Khalilzadeh ,&nbsp;Zhengchun Liu ,&nbsp;Rajender S. Varma ,&nbsp;Ho Won Jang ,&nbsp;Dokyoon Kim ,&nbsp;Mohammadreza Shokouhimehr","doi":"10.1016/j.molstruc.2025.142166","DOIUrl":"10.1016/j.molstruc.2025.142166","url":null,"abstract":"<div><div>With the increasing use of fossil fuels, there is a strong demand to shift energy reliance toward biodiesel as a sustainable and alternative energy resource. The viability of producing biofuels by converting different raw materials, including rapeseed oil, palm oil, sunflower oil, soybean oil, leftover cooking oil, waste frying oil, dairy scum, chicken fat, and others, has been the subject of a focused inquiry. Catalytic transesterifications have been popular methods for producing biodiesel due to their simplicity in operation, cost-effectiveness in commercial exploitation, higher biodiesel productivity, and conversion efficiency. In industrial chemical processes, heterogeneous catalysts are widely exploited because they are easy to separate from the final product and generally maintain their catalytic activity after being recycled repeatedly. Highly advanced heterogeneous catalysts, known as nanocatalysts, are frequently deployed to accelerate biodiesel production because of their remarkable catalytic activity. This review article examines the transesterification reactions facilitated by various nanocatalysts to explore their potential for promoting sustainable processes. Selected nanocatalysts are highlighted due to their exceptional catalytic efficiency and capacity to be reused. The conclusive summary discusses the numerous existing impediments in the production of biodiesel and proposes potential future research avenues in the utilization of advanced nanocatalysts.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142166"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143799754","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and biological evaluation of 1-(4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl)-3-arylurea derivtives as anti-tumor modulators targeting Nur77","authors":"Shengxian Zhao ,&nbsp;Rongrong Zhang ,&nbsp;Yule Xie ,&nbsp;Xuejun Xu ,&nbsp;Ke Lv ,&nbsp;Yetao Chi ,&nbsp;Jingbo Qin ,&nbsp;Hongyu Hu","doi":"10.1016/j.molstruc.2025.142290","DOIUrl":"10.1016/j.molstruc.2025.142290","url":null,"abstract":"<div><div>As part of our ongoing work on anti-tumor Nur77 modulators, a series of novel 1-(4-(7‑hydroxy-4-oxo-4<em>H</em>-chromen-3-yl)phenyl)-3-arylurea derivatives <strong>7a</strong>–<strong>7p</strong> were designed and synthesized in six steps. All compounds were characterized by ¹HNMR, ¹³CNMR, and high-resolution mass spectrometry (HRMS). Their anti-proliferation activities against HepG2 and MCF-7 cells were evaluated <em>in vitro</em>. Among these, compound <strong>7k</strong> showed significant inhibitory activity against HepG2 and MCF-7 cells with IC₅₀ values of 3.93 ± 0.54 μM and 4.75 ± 0.48 μM respectively, the IC₅₀ value of normal liver cell <span>L</span>-O2 is greater than 50 μM, SI &gt; 12.7. Nur77, an orphan nuclear receptor with diverse biological functions, was identified as a direct binding target of compound <strong>7k</strong>, as suggested by molecular docking studies. Moreover, <strong>7k</strong> also upregulated the protein level of Nur77 in a time/dose-dependent manner. The results of colony formation and scratch assay also showed that <strong>7k</strong> inhibited the proliferation and migration of HepG2. Additionally, <strong>7k</strong> induced PARP cleavage and increased the protein levels of BAX and activated caspase 3. In conclusion, <strong>7k</strong> exerts anticancer effects by inhibiting proliferation and inducing apoptosis in HepG2 cells.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142290"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143799753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}