Journal of Molecular Structure最新文献

{"title":"Silver oxide embedded alkali zinc boro tellurite glasses: Physical, structural and optical properties for possible optical switching applications","authors":"Vinay D ,&nbsp;Shiva Kumar B N ,&nbsp;Siddalingeshwara B P ,&nbsp;Meher Taj S ,&nbsp;Rangaswamy D R ,&nbsp;Ashok Reddy G.V. ,&nbsp;Devaraja C","doi":"10.1016/j.molstruc.2025.142388","DOIUrl":"10.1016/j.molstruc.2025.142388","url":null,"abstract":"<div><div>A new set of alkali zinc boro tellurite glasses activated with silver oxide was prepared by the melt quenching method to investigate their suitability for significant applications in optical switching and optical device applications. The XRD is carried out to check the non-crystalline nature of the BTZNA glasses. The impact of the addition of Ag₂O to the ZnO-B₂O₃-TeO₂_<img>Na₂O glasses causes structural changes due to the interconversion of BO₄ and BO₃ units, which was noticed by FTIR and deconvoluted FTIR spectra, and FTIR is also evidence of the presence of TeO₃₊₁ (polyhedral) and TeO₃ (trigonal pyramid) units, Zn-O vibrations of ZnO₄ units. Physical properties such as density, molar volume, polaron radius, and oxygen packing density were determined by using a suitable mathematical approach. The optical absorption of BTZNA glasses was performed by using UV–visible spectroscopy, and hence, important optical properties of the glasses like direct and indirect energy band gaps, Urbach energy, refractive index, metallization criterion, and optical basicity are calculated. The highest RI is observed as 2.222 for BTNAZ2 glasses. The indirect energy band gap of prepared glasses ranges from 3.22 eV to 3.26 eV. The observed physical, structural, and optical properties of the glasses show these glasses are potentially good materials for optical material and optical switching applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142388"},"PeriodicalIF":4.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848396","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":"Identification of novel thiazolidine-4-one based hits as potential PPARγ modulators through in silico workflow and validation through in vitro studies","authors":"Tathagata Pradhan,&nbsp;Ojasvi Gupta,&nbsp;Gita Chawla","doi":"10.1016/j.molstruc.2025.142391","DOIUrl":"10.1016/j.molstruc.2025.142391","url":null,"abstract":"<div><div>Full PPARγ agonists like thiazolidinediones have shown notable antidiabetic efficacy but are associated with significant side effects. Partial PPARγ agonists offer superior efficacy with minimized side effects. Based on the extensive literature review, a novel library of C-2 and C-5 disubstituted thiazolidine-4-one analogs was designed as synthetically feasible PPARγ modulators. A multi-step computational workflow, including molecular docking, MM-GBSA calculations, ADMET predictions, MD simulations, and DFT analysis, guided the selection of promising candidates. Among the various promising designed compounds, compounds <strong>1</strong> (-8.189 kcal/mol) and <strong>106</strong> (-8.383 kcal/mol) emerged as the most potent hits, outperforming rosiglitazone (-7.057 kcal/mol) and pioglitazone (-7.381 kcal/mol) in docking studies. Further, ADMET profiling confirmed drug-likeness, and MD simulations highlighted stable interactions with key residues, notably Ser342, a crucial residue linked to the partial PPARγ agonism which may help in reducing the side effects. These two potential hits <strong>1</strong> &amp; <strong>106</strong> were synthesized, characterized and evaluated <em>in vitro</em> for PPARγ agonistic activity wherein they displayed EC₅₀ values of 8.71±2.0 µM and 13.1±2.2 µM, respectively compared to pioglitazone (0.65±0.19 µM) and rosiglitazone (0.35±0.08 µM). <em>In vitro</em> glucose uptake assay also confirmed good hypoglycemic action of the identified hits <strong>1</strong> and <strong>106</strong> comparable to pioglitazone. Furthermore, <em>in vitro</em> cytotoxicity assay against HEK-293 cells demonstrated IC₅₀ values of 751.1 µM and 2869 µM for <strong>1</strong> and <strong>106</strong>, respectively suggesting low toxicity and high tolerance to increasing drug concentration with a favorable safety margin for further development.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142391"},"PeriodicalIF":4.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855907","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":"Carboxylated chitosan-phthalate/ZrO2 nanocomposite for removal of methylene blue dye: Characterization and adsorption modeling via response surface methodology","authors":"Ahmed Saud Abdulhameed ,&nbsp;Rima Heider Al Omari ,&nbsp;Mohammad K. Younes ,&nbsp;Sameer Algburi","doi":"10.1016/j.molstruc.2025.142386","DOIUrl":"10.1016/j.molstruc.2025.142386","url":null,"abstract":"<div><div>Herein, phthalic anhydride was employed to carboxylate the chitosan polymer modified with metal oxide nanoparticles (zirconium dioxide, nano ZrO₂, NZ) to obtain efficient adsorbent of carboxylated chitosan-phthalic anhydride/ZrO₂ biocomposite (CTS-PHT/NZ) for the removal of methylene blue (MB) dye. The properties of CTS-PHT/NZ were investigated <em>via</em> several techniques, i.e., FTIR, BET, CHN<img>O, FESEM-EDX, and XRD. Response surface methodology was applied for modeling the adsorption parameters, including the dosage of CTS-PHT/NZ (ranging from 0.02 to 0.08 g), the time (10 to 110 min), and the pH (ranging from 4 to 10). The results of adsorption isotherms indicated that the Freundlich model provided the best fit for the MB adsorption. In contrast, the kinetic outcomes demonstrated that both pseudo-second-order and pseudo-first-order models adequately characterized the MB adsorption. The adsorption capability of CTS-PHT/NZ is 240.1 mg/g. The MB uptake on the CTS-PHT/NZ ascribes to several interactions, including electrostatic, H-bond interactions, π-π, and <em>n-</em>π stacking. The newly developed CTS-PHT/NZ adsorbent represents a significant advancement in the field of dyeing wastewater remediation, offering high promise for achieving exceptional efficiency in cationic dye removal.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142386"},"PeriodicalIF":4.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855905","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, characterization, computational studies and biological activities of novel NHC precursor and its silver (I) and selenium compounds","authors":"Sümeyya Serin ,&nbsp;Gülşen Karakaş ,&nbsp;Akın Mumcu ,&nbsp;Öznur Doğan Ulu ,&nbsp;Tuğba Utku ,&nbsp;Gamze Dik ,&nbsp;Burhan Ateş ,&nbsp;Ali Erdoğan","doi":"10.1016/j.molstruc.2025.142372","DOIUrl":"10.1016/j.molstruc.2025.142372","url":null,"abstract":"<div><div>The potential applications of fluorine in drug design are expanding rapidly. The evolution of synthetic methodologies has engendered the conception of novel fluorinated motifs. In the present study, the effective use of N-heterocyclic carbenes (NHCs) in pharmaceutical chemistry was combined with the enhancing role of fluorine groups in bioactivity, and the synthesis of a new NHC precursor (<strong>1</strong>) containing 2,6-difluorobenzyl group was achieved. Respective Ag-NHC (<strong>2</strong>) and Se-NHC (<strong>3</strong>) compounds were prepared from the synthesized NHC precursor. Structural characterization of each compound (<strong>1-3</strong>) was conducted by ¹H, ¹³C and ¹⁹F NMR, FT-IR, UV-visible spectroscopy, and elemental analysis methods. The antioxidant activity of these compounds was evaluated by using ABTS and DPPH radical scavenging assays as well as their ability to inhibit the acetylcholine esterase (AChE) enzyme. Besides, density functional theory (DFT) computations were performed in order to comparatively peruse the molecular structures, electronic properties, reactivity tendencies, donor-acceptor interactions, and electrostatic surface properties of compounds <strong>1-3</strong> for both vacuum and CHCl₃ phase. The reactivity ranking for the gas phase was clearly determined to be <strong>3 &lt; 2 &lt; 1</strong>, based on the calculated energy gap values. The excited state characteristics of <strong>1-3</strong> in CHCl₃ were calculated by the TD-DFT method. The antioxidant activity showed that the compounds, particularly compound <strong>3</strong> displayed effective antioxidant activities. According to the enzyme inhibition outcomes, compound <strong>2</strong> (IC₅₀ value 8.43 ± 0.71 μM) had the most effective AChE inhibition among the synthesized compounds. Taken together, this investigation revealed the synthesis, characterization of various novel compounds (<strong>1-3</strong>) with, antioxidant potentials, AChE inhibitory activities, and quantum chemical calculations.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142372"},"PeriodicalIF":4.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835053","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 of copper-based Fenton-like catalyst (Cu/HAP-sBC) for oxidative degradation of p-nitrophenol in aqueous solution","authors":"Zhaobo Wang ,&nbsp;Dajun Ren ,&nbsp;Ruan Chi","doi":"10.1016/j.molstruc.2025.142383","DOIUrl":"10.1016/j.molstruc.2025.142383","url":null,"abstract":"<div><div>p-Nitrophenol (PNP), a persistent phenolic pollutant with endocrine-disrupting and carcinogenic properties, poses substantial risks to aquatic ecosystems and human health. To address the limitations of conventional Fenton processes (<em>e.g.</em>, sludge generation, acidic pH dependency), we developed a novel copper-impregnated hydroxyapatite-biochar composite catalyst (Cu/HAP-sBC) through ion-exchange stabilization and carbon matrix integration. Comprehensive characterization (SEM, BET, XRD, FTIR, XPS) demonstrated the hierarchical porous structure with a high specific surface area (271.5 m²/g) and homogeneous Cu dispersion, while the synergistic HAP-biochar interface effectively minimized metal leaching. Under optimized conditions (2.0 g/L catalyst, 50 mg/L PNP, 50 mM H₂O₂, pH 7.0, 25 °C), Cu/pHAP-sBC achieved 96.41 % PNP degradation within 60 min through adsorption-catalysis synergy. Mechanistic studies using EPR and LC-MS revealed hydroxyl radical (·OH)-driven stepwise degradation pathways, involving intermediates such as p-nitrocatechol and p-benzoquinone. This study pioneers a sustainable remediation strategy by synergistically utilizing renewable biochar and waste-derived hydroxyapatite, offering a sludge-free, pH-flexible alternative to traditional Fenton-like system for organic pollutant removal.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142383"},"PeriodicalIF":4.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864836","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":"Experimental and computational studies of the interactions of a novel fusarochromanone analog with DNA and human serum albumin","authors":"Sasan Abbasi Majd ,&nbsp;Soheila Kashanian ,&nbsp;Mahsa Babaei ,&nbsp;Brian A. Salvatore ,&nbsp;Elahe Mahdavian","doi":"10.1016/j.molstruc.2025.142385","DOIUrl":"10.1016/j.molstruc.2025.142385","url":null,"abstract":"<div><div>Drugs are primarily transported to target tissues by plasma proteins, including human serum albumin (HSA). HSA is the most abundant protein in human blood plasma, and it plays an important role as a carrier for various substances, including drugs, dyes, and ions. Hence, the analysis of drug-HSA interactions is pharmacologically important in drug development, which requires a thorough understanding of interactions at the cellular and molecular levels. Many anticancer drugs also exert their biological activity by interacting with DNA. This study investigates the interaction of a fusarochromanone analog (FC101g), a potential anticancer drug with both DNA and HSA through experimental assays and <em>in silico</em> docking methods. The results demonstrate that FC101g exhibits hydrophobic interactions with subdomains IA and IB in HSA binding domain I. The positive values of ΔS and ΔH indicate that van der Waals interactions and hydrogen bonds primarily constitute these interactions. The results also indicate that the fluorescence extinction of FC101g by DNA is a static quenching process, and the relevant binding forces consist of van der Waals interactions and hydrogen bonding. The molecular modeling results show that FC101g binds within the minor groove of DNA. These results may be useful in pharmacology and medicinal chemistry and provide new insights for future studies.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142385"},"PeriodicalIF":4.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869312","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":"Photoluminescence studies, judd-ofelt analysis and biological activities of cool white-light emanating dysprosium(III) complexes with pipemidic acid","authors":"Aarti Khatkar ,&nbsp;Dinesh Kumar ,&nbsp;Rajesh Kumar ,&nbsp;Suman Lata","doi":"10.1016/j.molstruc.2025.142377","DOIUrl":"10.1016/j.molstruc.2025.142377","url":null,"abstract":"<div><div>Synthesis of dysprosium (III) complexes was done using liquid-assisted green and eco-friendly grinding method with 8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl) pyrido (2,3) pyrimidine-6-carboxylic acid also known as pipemidic acid (here abbreviated as EDOPP) as the primary ligand and four different N-donor heterocyclic secondary ligands to form ternary complexes. To characterize these complexes, several analytical methods were employed. The photoluminescence emission spectra comprised of intense bands for ⁴F_9/2 →⁶H_15/2 (482 nm), ⁴F_9/2 → ⁶H_13/2 (575 nm) and ⁴F_9/2 → ⁶H_11/2 (650 nm) transitions, recorded at 385 nm excitation wavelength. The diffuse reflectance spectra were utilized to determine the band gap values (1.9-2.9 eV) of the complexes. The result for color coordinates are in accordance with the values obtained from Commission Internationale de l'éclairage (CIE), which proves that the emission lies in white light region. CCT values &gt;3200K establish the complexes as cool white light source. Nanoparticle grain size (22-39 nm) was determined through PXRD. Decay time ranging from 1.26 to 1.51 ms were calculated for the complexes. Detailed analysis using Judd-Ofelt theory, which utilized spectral absorption data recorded in the near-infrared region +(NIR), was conducted to ascertain the Judd-Ofelt parameters (Ω=2,4,6). Radiative and non-radiative transition rates, along with lasing parameters, were also assessed. Additionally, the antibacterial and antimicrobial properties of these complexes were evaluated. These synthesized complexes exhibit versatile applications in various sectors, including sensors, lasers, fluorescence labeling, and display devices.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142377"},"PeriodicalIF":4.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838152","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":"Hydrogen storage capacity and computational studies of mercury(II), palladium (II) and platinum (II) complexes derived from thiourea and tertiary phosphine ligands","authors":"Ahmed S. Faihan ,&nbsp;Tarek A. Yousef ,&nbsp;Ahmed S. Al-Janabi ,&nbsp;Abdullah Al-Dakhil ,&nbsp;Mustafa A. Alheety ,&nbsp;Reza Behjatmanesh- Ardakani ,&nbsp;Pramod K. Singh ,&nbsp;Subhi A. Al-Jibori","doi":"10.1016/j.molstruc.2025.142374","DOIUrl":"10.1016/j.molstruc.2025.142374","url":null,"abstract":"<div><div>In this study, The complexes [Hg(Cl₂)(CPPTH²)₂] (<strong>1</strong>) and [Hg(Cl₂)(MPPTH²)₂] (<strong>2</strong>), were synthesized by reacting two moles of the ligand CPPTH² or MPPTH² with one mole of HgCl₂ in a neutral medium. Moreover, [PdCl(CPPTH)PPh₃](<strong>3</strong>), [PtCl(CPPTH)PPh₃](<strong>4a</strong>), [Pt(CPPT)(PPh₃)₂](<strong>4b</strong>) were synthesized through a one pot synthesis protocol. The as-prepared complexes were characterized by FTIR, ¹H-, ³¹-P nmr and the results prove the suggested structures. The computational studies revealed that both complex (<strong>1</strong>) and complex (<strong>2</strong>) are stable complexes due to their HOMO-LUMO gaps (3.95 and 4.10 eV), and the NBO analysis proves ligand to metal charge transfer while MEP analysis demonstrates that complex (<strong>1</strong>) was the stronger nucleophilic character with more negative potential. Furthermore, the ability of the complexes [Hg(CPPTH)₂] (<strong>1</strong>) and [Hg(MPPTH)₂] (<strong>2</strong>) to store hydrogen was tested. The results proved that both complexes have the ability to store hydrogen in different proportions. The measurement proved that the complex [Hg(CPPTH)₂] (<strong>1</strong>) has the ability to store 4 wt % at 65 bar and 77 K while the complex [Hg(MPPTH)₂](<strong>2</strong>) showed the ability to store 0.91 wt % at 52 bar.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142374"},"PeriodicalIF":4.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842809","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":"Europium- β diketonate based blended thin films with tunable emission: Formulation and assessment for optoelectronic devices","authors":"N․Thejo Kalyani ,&nbsp;Akhilesh Ugale ,&nbsp;S․J․ Dhoble","doi":"10.1016/j.molstruc.2025.142380","DOIUrl":"10.1016/j.molstruc.2025.142380","url":null,"abstract":"<div><div>This study reports the synthesis of Eu(TTA)₃tppo complex, formulation, and assessment of the photophysical characteristics of a novel red-to-blue tunable light-emitting phosphor molecularly doped into polymer matrices at varying weight percentages. To investigate the effects of the interaction of radiation with matter, UV–Vis optical absorption and photoluminescence (PL) spectra of these blended thin films were probed in basic and acidic organic solvents. The computation of the energy band gap in different organic solvents was also made easier by these findings. In the solid state, the complex portrays the emission peak at 614 nm and produces light in a noticeable red region of the visible spectrum, when stimulated at 378 nm. But in basic solvent (dichloromethane), it exhibits a hypsochromic shift, and in acidic media, a bathochromic shift. The ability of the films to tune light from red to blue region with the change in solvent media was demonstrated by the CIE chromaticity coordinates (x,y). These blended films in solid state and basic media (dichloromethane) revealed the coordinates in red region, while those solvated in formic acid revealed the same in the blue region. These findings demonstrate the potential of Eu(TTA)₃tppo complex-based molecularly doped thin films as red/blue emissive light-emitting phosphors for a wide range of applications in optoelectronic devices that include solid-state lighting, OLED devices, and displays.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142380"},"PeriodicalIF":4.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850417","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":"Chalcone-Mediated and unexpected rearrangement preparation of 1H-pyrazol-furo[2,3-d]pyrimidine derivatives as potent antitumor agents","authors":"Junkai Ma ,&nbsp;Chen Wu ,&nbsp;Wenyu Zhao ,&nbsp;Fengxu Wu ,&nbsp;Lun Luo,&nbsp;Yanggen Hu","doi":"10.1016/j.molstruc.2025.142312","DOIUrl":"10.1016/j.molstruc.2025.142312","url":null,"abstract":"<div><div>The versatility of N-heterocyclic rings is the focus of most attention because of their remarkable biological activities. In this study, a new chalcone-mediated and unexpected rearrangement reaction has been explored for the preparation of 1<em>H</em>-pyrazol-furo[2,3-d]pyrimidines <strong>5a-5r</strong>. The purities of compounds <strong>5a-5r</strong> were analyzed via ultra-performance liquid chromatography, and their structures were elucidated by NMR, and HRMS. Additionally, the molecular structure of <strong>5d</strong> was further confirmed by X-ray structure analysis. In vitro, the inhibitory activities of <strong>5a-5r</strong> were tested against HepG2 cell lines by the CCK8 procedures. The IC₅₀ values of 0.17 - 69.89 μmol/L indicated the potential antitumor effectiveness of target compounds <strong>5a-5r<em>.</em></strong> Furthermore, compound <strong>5c</strong> was selected to induce HepG2 cells apoptosis and conduct docking study, which considered as a new targeted antitumor agent.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142312"},"PeriodicalIF":4.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825837","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}