ChemistryOpen最新文献_第6页

"Molecular Docking and Dynamic Studies of Amide Derivatives from Cinnamic Acid with Potential Anti-Dengue Virus Activity". 具有潜在抗登革病毒活性的肉桂酸酰胺衍生物分子对接及动力学研究

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-16 DOI: 10.1002/open.202500107

Luis Alfonso Cárdenas-Granados, Manuel Alejandro Hernández-Serda, Omar Joel Villegas-Solís, Víctor Hugo Vázquez-Valadez, Aldo Yoshio Alarcón-López, Pablo A Martínez-Soriano, Jaqueline Ramos-Sánchez, Tannya Karen Castro-Jiménez, José Bustos-Arriaga, Enrique Angeles

{"title":"\"Molecular Docking and Dynamic Studies of Amide Derivatives from Cinnamic Acid with Potential Anti-Dengue Virus Activity\".","authors":"Luis Alfonso Cárdenas-Granados, Manuel Alejandro Hernández-Serda, Omar Joel Villegas-Solís, Víctor Hugo Vázquez-Valadez, Aldo Yoshio Alarcón-López, Pablo A Martínez-Soriano, Jaqueline Ramos-Sánchez, Tannya Karen Castro-Jiménez, José Bustos-Arriaga, Enrique Angeles","doi":"10.1002/open.202500107","DOIUrl":"https://doi.org/10.1002/open.202500107","url":null,"abstract":"Dengue, classified as a neglected tropical disease and transmitted by Aedes mosquitoes, remains a significant global health challenge, often evolving into severe clinical manifestations such as hemorrhagic fever. Despite its widespread impact, no antiviral therapy has been approved to date, highlighting the urgent need for effective and accessible treatment options. In the present work, computational analysis is performed on an in-house library of easily synthesized caffeic acid phenethyl ester analogs, which exhibit potential activity against the viral envelope (E) protein, a critical mediator of dengue virus entry and membrane fusion. Among them, LQM778 demonstrated consistent stability within the protein-ligand complex during molecular dynamics simulations. This finding provides a foundation for in vitro studies and future structural optimizations that could transform the landscape of antiviral development against dengue.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500107"},"PeriodicalIF":2.5,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641956","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}

引用次数: 0

Microwave-Assisted Synthesis of IrNi Electrocatalysts for the Oxygen Evolution Reaction in Acidic Electrolyte. 微波辅助合成酸性电解液析氧反应用Ir - apple - Ni电催化剂

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-16 DOI: 10.1002/open.202500279

Anna Giulia Cardone, Mattia Bartoli, Adriano Sacco, Candido Fabrizio Pirri, Marco Etzi

{"title":"Microwave-Assisted Synthesis of IrNi Electrocatalysts for the Oxygen Evolution Reaction in Acidic Electrolyte.","authors":"Anna Giulia Cardone, Mattia Bartoli, Adriano Sacco, Candido Fabrizio Pirri, Marco Etzi","doi":"10.1002/open.202500279","DOIUrl":"https://doi.org/10.1002/open.202500279","url":null,"abstract":"This study investigates a microwave-assisted synthesis method for producing IrNi bimetallic catalysts for the oxygen evolution reaction in acidic environment. Due to the high cost of iridium-based catalysts used in the anodes of proton-exchange membrane electrolyzers, reducing the noble metal content while maintaining high performance is crucial. In this work, materials with various IrNi atomic ratios are synthesized and their impact on the catalyst microstructure, phase composition, and electrochemical performance is evaluated. The results reveal a synergistic effect between the two metals, with 60 at% Ni identified as the optimal nominal composition. This catalyst achieves an overpotential of 274 mV at 10 mA cm-2 and a Tafel slope of 49 mV dec-1 in 0.5 M H2SO4 electrolyte, outperforming commercial IrO2 (320 mV at 10 mA cm-2 and 56 mV dec-1). The higher activity is retained after both a 6 h chronoamperometry and an accelerated degradation test, during which Ni acts as a sacrificial component and the electrochemically surface area of the films increases. Overall, this study demonstrates the potential of microwave-assisted synthesis, a greener and faster alternative to conventional methods, for developing low Ir-content catalysts with enhanced performance.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500279"},"PeriodicalIF":2.5,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641957","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}

引用次数: 0

Arenaria serpyllifolia as a Natural Antiviolaceum Agent: Phytochemical, Biological, and Molecular Approaches. 天然抗堇菜剂：植物化学、生物学和分子研究。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-15 DOI: 10.1002/open.202500236

Meryem Burcu Külahcı, Betül Aydın, Emine Incilay Torunoğlu, Zekeriya Düzgün, Alper Durmaz, Erdi Can Aytar

{"title":"Arenaria serpyllifolia as a Natural Antiviolaceum Agent: Phytochemical, Biological, and Molecular Approaches.","authors":"Meryem Burcu Külahcı, Betül Aydın, Emine Incilay Torunoğlu, Zekeriya Düzgün, Alper Durmaz, Erdi Can Aytar","doi":"10.1002/open.202500236","DOIUrl":"https://doi.org/10.1002/open.202500236","url":null,"abstract":"This study investigates the antioxidant, antimicrobial, antibiofilm, and antiquorum sensing activities of Arenaria serpyllifolia extract. A methanolic extract from the plant's above-ground parts is prepared via maceration. The extract exhibits strong antioxidant properties (DPPH IC50: 355.54 ± 20.62 μg mL-1) and iron chelating ability (IC50: 5.30 ± 4.44 mg mL-1). Total flavonoid and phenolic contents are 75.15 ± 2.73 mg quercetin equivalent g-1 and 150.83 ± 11.24 mg gallic acid equivalent g-1, respectively. Antimicrobial tests show notable activity against Chromobacterium violaceum (minimal inhibitory concentration (MIC) < 5 mg mL-1). Antibiofilm effects are significant with 82.52% and 81.32% inhibition at MIC and sub-MIC levels. The extract also inhibits violacein production in the C. violaceum CV12472 strain (90.76% at MIC). Gas chromatography-mass spectrometry analysis identifies seven major compounds, including allyl isothiocyanate and levoglucosan. Molecular docking reveals levoglucosan as the most potent CviR receptor binder (-6.8 kcal mol-1). These interactions suggest possible quorum sensing inhibition via antagonism. Molecular dynamics simulations confirm the stability of the ligand-receptor complexes, highlighting guanosine and levoglucosan as promising leads for drug development.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500236"},"PeriodicalIF":2.5,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144636316","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}

引用次数: 0

Mercury Removal by Carbon Materials with Emphasis on the SO₂-Porosity Relationship. 碳材料除汞的研究——以二氧化硫-孔隙率关系为重点。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-15 DOI: 10.1002/open.202500190

Maria Antonia López-Antón, Lucia López-Toyos, Sara F Villanueva, Elena Rodríguez, Roberto García, Maria Rosa Martínez-Tarazona, Ana Arenillas

{"title":"Mercury Removal by Carbon Materials with Emphasis on the SO2-Porosity Relationship.","authors":"Maria Antonia López-Antón, Lucia López-Toyos, Sara F Villanueva, Elena Rodríguez, Roberto García, Maria Rosa Martínez-Tarazona, Ana Arenillas","doi":"10.1002/open.202500190","DOIUrl":"https://doi.org/10.1002/open.202500190","url":null,"abstract":"Mercury is a pollutant of great global concern. Although numerous studies have been carried out for its removal from energy production processes, there are still some gaps in this field that must be filled to improve the development of adsorbents/catalysts capable of retaining it. In this study, a model material with controlled pore structure is developed to evaluate the effect of pore structure on SO2 tolerance during Hg0 adsorption. The carbon material is loaded with different active species of iron. The results show that hematite is the reactive iron species for Hg capture. In contrast to the general assumption, a well-developed microporosity is not the only textural parameter that should be considered to improve flue gas Hg retention. In fact, highly microporous materials are prone to SO2 poisoning. Therefore, the role of porosity in mercury capture in the presence of SO2 must be evaluated from a new perspective, taking into account the textural characteristics as a whole. The developed model demonstrates that a carbonized material can be as effective for mercury removal as a more expensive activated carbon material, responding to the growing demand for cost-effective technologies.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500190"},"PeriodicalIF":2.5,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144636317","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}

引用次数: 0

Synthesis and Anticancer Potential of New Benzimidazole Theranostic. 新型苯并咪唑治疗剂的合成及其抗癌潜力。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-15 DOI: 10.1002/open.202500263

Sahani Sandalima Uthumange, Muhammad Azri Faiz Bin Abdul Zaki, Keng Yoon Yeong

{"title":"Synthesis and Anticancer Potential of New Benzimidazole Theranostic.","authors":"Sahani Sandalima Uthumange, Muhammad Azri Faiz Bin Abdul Zaki, Keng Yoon Yeong","doi":"10.1002/open.202500263","DOIUrl":"https://doi.org/10.1002/open.202500263","url":null,"abstract":"A series of novel benzimidazole analogs is designed, synthesized, and screened against a panel of selected cancer cell lines, including H103 (oral squamous cell carcinoma, OSCC), H314 (OSCC), and HCT116 (colorectal carcinoma). Structural characterization of the compounds is successfully confirmed using nuclear magnetic resonance spectroscopy (1H and 13C) and liquid chromatography-mass spectrometry. Within the series, compound V7 emerged as a promising anticancer candidate, displaying broad-spectrum activity with high selectivity toward the tested cancer cell lines (half-maximal inhibitory concentration, IC50: H103 = 11.64 μM, H314 = 16.68 μM, HCT11 = 13.30 μM). Furthermore, the observed sirtuin 2 (SIRT2) inhibitory activity of V7 suggests a potential link to its anticancer effects. Molecular docking analysis reveals the importance of a hydroxyl group at the ortho position of the 2-phenyl ring in rendering SIRT2 inhibitory activity. Notably, the high autofluorescent properties of V7 (molar absorptivity ε = 34,477 M-1 cm-1, quantum yield Φ = 26%, and Stokes shift Δλ = 166 nm) indicate potential for further development as a theranostic agent for cancer.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500263"},"PeriodicalIF":2.5,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144636318","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}

引用次数: 0

Front Cover: Revisiting Fused-Pyrrolo-1,10-Phenanthroline Derivatives: Novel Transformations and Stability Studies (ChemistryOpen 7/2025) 封面：重述融合吡咯-1,10-菲罗啉衍生物：新的转化和稳定性研究（ChemistryOpen 7/2025）

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-07-14 DOI: 10.1002/open.70009

Cristina M. Al Matarneh, Alina Nicolescu, Sergiu Shova, Mircea Apostu, Razvan Puf, Francesca Mocci, Aatto Laaksonen, Ionel I. Mangalagiu, Ramona Danac

引用次数: 0

Carbon Nanotube-Supported Mo, Ni, and Co Nitrides as Stable Catalysts for Levulinic Acid Conversion: Influence of Metal-Nitrogen Interactions and Confinement Effects. 碳纳米管负载的Mo， Ni和Co氮化物作为乙酰丙酸转化的稳定催化剂：金属-氮相互作用和约束效应的影响。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-14 DOI: 10.1002/open.202500291

Ivet Pafian, Jorge Noé Díaz de León, Juan Seguel, Néstor Escalona, Gina Pecchi, Carla Herrera, Catherine Sepulveda

{"title":"Carbon Nanotube-Supported Mo, Ni, and Co Nitrides as Stable Catalysts for Levulinic Acid Conversion: Influence of Metal-Nitrogen Interactions and Confinement Effects.","authors":"Ivet Pafian, Jorge Noé Díaz de León, Juan Seguel, Néstor Escalona, Gina Pecchi, Carla Herrera, Catherine Sepulveda","doi":"10.1002/open.202500291","DOIUrl":"https://doi.org/10.1002/open.202500291","url":null,"abstract":"Transition metal nitrides (MxNy, where M = Mo, Ni, or Co) supported on carbon nanotubes (CNTs) are synthesized and evaluated as catalysts for the conversion of levulinic acid at 250 °C and 50 bar H2. The catalysts are extensively characterized by N2 physisorption, XRD, TEM, FT-IR, H2-TPR, NH3-TPD, 2-propanol conversion, and XPS. Among the series, the Mo2N/CNT catalyst exhibits stronger metal-support interaction, smaller particle size, and more pronounced confinement within the CNT structure. This is attributed to the higher Mo-N bond strength compared to Ni-N and Co-N, which also influence the density and strength of surface acid sites. In contrast, the Ni3N/CNT catalyst displays the highest catalytic activity and is associated with smaller nitride particles located on the external CNT surface. The Co4N/CNT catalyst shows intermediate behavior. Product selectivity is primarily governed by the presence of surface nitride and oxynitride species, rather than the specific nature of the transition metal. These findings highlight the role of metal-support interactions and active phase dispersion in the design of stable, nonnoble metal catalysts for biomass-derived platform molecule conversions.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500291"},"PeriodicalIF":2.5,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144625407","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}

引用次数: 0

In-Silico Exploration of the StreptomeDB Database for Potential Irreversible DprE1 Inhibitors toward Antitubercular Treatment. StreptomeDB数据库中潜在不可逆DprE1抑制剂抗结核治疗的计算机探索

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-14 DOI: 10.1002/open.202500237

Doaa G M Mahmoud, Gamal A H Mekhemer, Mohamed-Elamir F Hegazy, Jabir H Al-Fahemi, Mahmoud A A Ibrahim

{"title":"In-Silico Exploration of the StreptomeDB Database for Potential Irreversible DprE1 Inhibitors toward Antitubercular Treatment.","authors":"Doaa G M Mahmoud, Gamal A H Mekhemer, Mohamed-Elamir F Hegazy, Jabir H Al-Fahemi, Mahmoud A A Ibrahim","doi":"10.1002/open.202500237","DOIUrl":"https://doi.org/10.1002/open.202500237","url":null,"abstract":"Tuberculosis (TB) is one of the most fatal infectious diseases. Decaprenylphosphoryl-D-ribose oxidase (DprE1), one of the key enzymes in the synthesis of arabinogalactan and lipoarabinomannan, has become a focal point for anti-TB drug discovery. An investigation of the StreptomeDB database, an extensive collection of natural products from Streptomyces species, yielded 63 nitro-containing compounds with strong potential as masked electrophiles for covalent inhibitors. The compounds are prepared and screened against DprE1. The reliability of AutoDock 4.2.6 software in predicting the covalent docking scores and poses of the DprE1 inhibitors is evaluated. StreptomeDB compounds exhibiting covalent docking scores lower than PBTZ169, the reference inhibitor, against DprE1 (calc. -7.8 kcal mol-1) are recognized and underwent molecular dynamics simulations, succeeded by estimations of MM-GBSA binding energies. According to the MM-GBSA results obtained after 300 ns MDS, hydroxythaxtomin A and lajollamycin B exhibited better binding affinities against DprE1 with <math> <semantics><mrow><mo>Δ</mo> <msub><mi>G</mi> <mrow><mtext>binding</mtext></mrow> </msub> </mrow> <annotation>$Delta G_{text{binding}}$</annotation></semantics> </math> values of -51.2 and -50.5 kcal mol-1, respectively, compared to PBTZ169 (calc. -49.3 kcal mol-1). Post-MD analyses are conducted to examine the stability and affinity of the identified StreptomeDB compounds with DprE1. Robust bioavailability and drug-likeness characteristics are expected for the investigated StreptomeDB compounds. These findings unveiled promising inhibitory activity for hydroxythaxtomin A and lajollamycin B against DprE1.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500237"},"PeriodicalIF":2.5,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144625408","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}

引用次数: 0

Synthesis of Sulfated Sn-Zr Mesoporous Catalysts for the Selective Dehydration of Hexose-Type Monosaccharides. 硫酸化Sn-Zr介孔催化剂的合成及其对己糖型单糖选择性脱水的影响。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-13 DOI: 10.1002/open.202400480

Eliana Diguilio, Horacio Falcón, Marcelo E Domine, María Laura Martínez

{"title":"Synthesis of Sulfated Sn-Zr Mesoporous Catalysts for the Selective Dehydration of Hexose-Type Monosaccharides.","authors":"Eliana Diguilio, Horacio Falcón, Marcelo E Domine, María Laura Martínez","doi":"10.1002/open.202400480","DOIUrl":"https://doi.org/10.1002/open.202400480","url":null,"abstract":"Synthesis of combined Brønsted and Lewis acid sites in SBA-15 by Zr and Sn incorporation onto the mesoporous support, followed by a sulfation procedure to get enhanced acid catalysts for fructose-to-5-hydroxymethylfurfural (HMF) selective dehydration, is here studied. Different preparation methods are used to attain the Sulfated Sn-Zr-SBA-15 material with adequate combination of Brönsted and Lewis acidity. Samples are characterized by using different analytical and spectroscopic techniques, results indicating a correlation between the preparation procedure and the acid characteristics of the materials. The latter are evaluated in the catalytic conversion of concentrated fructose solutions (30 wt%) into HMF in a biphasic system (water + iso-butylketone/2-butanol). The most efficient catalyst, SO4/Sn-Zr-SBA-15 (Zr/Sn molar ratio = 1.98), yields ≥ 70% HMF at a substrate conversion of ≈90% under optimal reaction conditions (150 °C for 120 min.), these results being particularly relevant when considering the higher initial fructose concentrations here used compared to those typically employed in previous reports. This catalyst exhibits a higher ratio of Bronsted/Lewis (B//L) acid sites of moderate strength and a lower density of acid sites compared to the other catalytic samples evaluated, mainly due to the presence of well-dispersed tin and zirconium species, as well as to the enhanced acidic properties provided by sulfate groups in the material.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2400480"},"PeriodicalIF":2.5,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144625409","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}

引用次数: 0

Synthesis, Anticancer Evaluation, and Molecular Docking of Novel Thiazolobenzimidazole-Thiazole Hybrids as Potent Colon Cancer Inhibitors. 新型噻唑苯并咪唑-噻唑类结肠癌抑制剂的合成、抗癌评价及分子对接

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-11 DOI: 10.1002/open.202500288

Bader Huwaimel, Amr S Abouzied, Magdi E A Zaki, Abdulwahab Alamri, Basant Farag, Saad Alqarni, Sobhi M Gomha

{"title":"Synthesis, Anticancer Evaluation, and Molecular Docking of Novel Thiazolobenzimidazole-Thiazole Hybrids as Potent Colon Cancer Inhibitors.","authors":"Bader Huwaimel, Amr S Abouzied, Magdi E A Zaki, Abdulwahab Alamri, Basant Farag, Saad Alqarni, Sobhi M Gomha","doi":"10.1002/open.202500288","DOIUrl":"https://doi.org/10.1002/open.202500288","url":null,"abstract":"In this study, a series of novel benzimidazothiazole-thiazole hybrids is synthesized via the condensation of 2-(1-(3-methylbenzoimidazo[2,1-b]thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide with various hydrazonoyl halides and α-halo compounds. Structural elucidation is confirmed by infrared, nuclear magnetic resonance (NMR), mass spectrometry (MS), and elemental analysis. The anticancer activities of the synthesized compounds are assessed against the HCT-116 colon carcinoma cell line using the MTT assay, where compound 16b exhibits the strongest cytotoxic effect (IC50 = 4.31 ± 1.07 μM), outperforming the reference drug doxorubicin (IC50 = 7.05 ± 0.49 μM). Compounds 16a, 12, and 10a also demonstrate potent activity (IC50 < 7.1 μM). Molecular docking studies against the colon cancer protein target 6MTU reveal that these active compounds, especially 16b, form stable interactions through key hydrogen bonding and π-type interactions, with binding energies more favorable than doxorubicin. Additionally, in silico ADMET analysis highlights excellent absorption (up to 100%), moderate distribution, CYP450 interactions, and no predicted skin sensitization toxicity. These results position compound 16b as a promising lead molecule for further preclinical development as a targeted colon cancer therapy.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500288"},"PeriodicalIF":2.5,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144607639","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}

引用次数: 0