Journal of Molecular Structure最新文献_第6页

Structural regulation and electrocatalytic hydrogen evolution reaction performances of nickel(II) coordination polymers based on benzimidazole-N-pyridine and terephthalate 苯并咪唑- n -吡啶-对苯二甲酸盐基镍（II）配位聚合物的结构调控及电催化析氢反应性能

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2025-06-11 DOI: 10.1016/j.molstruc.2025.142977

Zilin Dou, Yueyue Xie, Junjie Teng, Rongrong Gao, Yuanyue Ma, Huilu Wu

{"title":"Structural regulation and electrocatalytic hydrogen evolution reaction performances of nickel(II) coordination polymers based on benzimidazole-N-pyridine and terephthalate","authors":"Zilin Dou, Yueyue Xie, Junjie Teng, Rongrong Gao, Yuanyue Ma, Huilu Wu","doi":"10.1016/j.molstruc.2025.142977","DOIUrl":"10.1016/j.molstruc.2025.142977","url":null,"abstract":"<div><div>Coordination polymer is a group of promising electrocatalysts for hydrogen evolution reaction (HER). Herein, two new nickel(II) coordination polymers (CPs), formulated as {[Ni2(bpbe)(terephthalate)2(H2O)3](H2O)3}n (1), {[Ni(bpbe)2(terephthalate)(H2O)2](H2O)8}n (2) (bpbe = bis(1-(pyridine-3-ylmethyl)-benzimidazole-2-ylmethyl)ether), were successfully synthesized by solvothermal method. Structural analysis shows that the CP 1 is a two-dimensional layered structure, while the CP 2 is a one-dimensional linear chain structure. The position and coordination mode of the carboxyl groups in terephthalate determine the formation of different one-dimensional chains. The electrocatalytic activity for HER of nickel(II) CPs were studied by preparing modified glassy carbon electrodes (NiCP-1∼2/GCE). The overpotential (η10298K) and Tafel slope (b 298K) are -632 mV and 159.4 mV·dec−1 for NiCP-1/GCE, -658 mV and 179.4 mV·dec−1 for NiCP-2/GCE, -941 mV and 277.9 mV·dec−1 for bare/GCE, respectively. The η10298K and b298K of NiCP-1∼2/GCE were significantly positive shifted and decreased compared with the bare/GCE, indicating that NiCP-1∼2/GCE have significant electrocatalytic activity and electrocatalytic HER activity order is NiCP-1/GCE > NiCP-2/GCE > bare/GCE, which is attributed to the difference in the skeleton structure of nickel(II) CPs, that is, the higher the dimension, the better the activity. This study offers a significant theoretical value for the application of non-noble metal coordination polymers in electrocatalysis.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142977"},"PeriodicalIF":4.0,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144280054","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}

引用次数: 0

Synthesis of bioactive Schiff base thiosemicarbazone analogs with quinoline for high-performance copper corrosion inhibition: Insights from RSM-assisted EIS, XPS, DFT, and MD studies 用喹啉合成生物活性席夫碱硫代氨基脲类似物用于高性能铜腐蚀抑制：来自rsm辅助EIS， XPS， DFT和MD研究的见解

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2025-06-11 DOI: 10.1016/j.molstruc.2025.142961

Muhammad Ammar Mohamad Alwi , Mohammad Norazmi Ahmad , Bijarimi Mat Piah , Hariy Pauzi , Erna Normaya

{"title":"Synthesis of bioactive Schiff base thiosemicarbazone analogs with quinoline for high-performance copper corrosion inhibition: Insights from RSM-assisted EIS, XPS, DFT, and MD studies","authors":"Muhammad Ammar Mohamad Alwi , Mohammad Norazmi Ahmad , Bijarimi Mat Piah , Hariy Pauzi , Erna Normaya","doi":"10.1016/j.molstruc.2025.142961","DOIUrl":"10.1016/j.molstruc.2025.142961","url":null,"abstract":"<div><div>Developing novel corrosion inhibitors is essential for protecting metal surfaces in aggressive industrial environments. In this study, a thiosemicarbazone scaffold was synthesized and functionalized with a bioactive quinoline moiety to form 3-acetylquinoline thiosemicarbazone (QT), a potential copper corrosion inhibitor. Structural characterization of QT was conducted using FT-IR, ¹H and ¹³C NMR spectroscopy. The inhibition performance of QT was evaluated using gravimetric weight loss measurements and electrochemical impedance spectroscopy (EIS), with optimization achieved through Response Surface Methodology (RSM). Statistical analysis identified the optimum conditions—46.42 °C, 2.92 M HCl, 0.65 mM QT, and 23.22 hours—yielding an inhibition efficiency exceeding 97 %. Langmuir isotherm modeling confirmed monolayer chemisorption, while XPS and SEM analyses demonstrated strong QT–copper interactions via Cu–N and Cu–S coordination, with binding energies of 398.11 eV and 161.79 eV, respectively. Density Functional Theory (DFT) and molecular electrostatic potential (MEP) analysis indicated that the imine and thione groups serve as key adsorption sites. Global reactivity descriptors revealed low hardness (0.8473 eV) and high chemical softness (1.1802 eV⁻¹), consistent with high reactivity. Molecular dynamics (MD) simulations further confirmed a stable QT–Cu interaction with an adsorption energy of −764.546 kJ/mol. This integrated experimental–theoretical approach demonstrates QT’s strong potential as a high-performance, cost-effective corrosion inhibitor for use in acidic environments.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1345 ","pages":"Article 142961"},"PeriodicalIF":4.0,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144366741","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}

引用次数: 0

Synergistic structural-electronic strategy enhances magnetic relaxation in DyIII single-molecule magnets 协同结构-电子策略增强DyIII单分子磁体的磁弛豫

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2025-06-11 DOI: 10.1016/j.molstruc.2025.142974

Lin-Bo Cao, Han Yan, Qi Tan, Wen-Bin Sun

{"title":"Synergistic structural-electronic strategy enhances magnetic relaxation in DyIII single-molecule magnets","authors":"Lin-Bo Cao, Han Yan, Qi Tan, Wen-Bin Sun","doi":"10.1016/j.molstruc.2025.142974","DOIUrl":"10.1016/j.molstruc.2025.142974","url":null,"abstract":"<div><div>Three new binuclear dysprosium complexes bridged by 4‑hydroxy-3,5-dimethoxybenzaldehyde (DMOAP), 2,6-dimethoxyphenol (DMOP), and 2,6-dimethoxy-4-methylphenol (DMOMP), formulated as [Dy2(NO3)4(DMOAP)2(SCN)2]·2(Et)3NH (1), [Dy2(NO3)4(DMOP)2(SCN)2]·2(Et)3NH (2) and [Dy2(NO3)4(DMOMP)2(SCN)2]·2(Et)3NH (3) were structurally and magnetically characterized. By varying the substituents on the DMOP bridge (electron-withdrawing and donating groups), we achieved fine-tuning of the Dy-Dy distances and the modulation to the Dy-Dy magnetic interactions, which ultimately resulting in enhanced single-molecule magnetic (SMM) properties. Dynamic magnetic measurement revealed that complexes 1–3 all exhibit characteristic single-molecule magnet behavior with effective energy barriers of 54.62 K, 105.46 K, and 129.96 K, respectively. Notably, complex 3 bridged by methyl-substituted DMOP exhibits magnetic hysteresis up to 4 K and a clear open hysteresis loop with a coercive field of 221 Oe is observed under zero applied DC field at 1.9 K, which is rarely observed in non-radical-bridged binuclear lanthanide SMMs.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142974"},"PeriodicalIF":4.0,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288741","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}

引用次数: 0

Synthesis, in vitro, and in silico evaluation of new carbohydrazide and 1,3,4-oxadiazole linked Bis-indoles as antidiabetic agents 新型碳酰肼和1,3,4-恶二唑双吲哚抗糖尿病药物的合成、体外及硅片评价

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2025-06-11 DOI: 10.1016/j.molstruc.2025.142984

Ibrahim F. Sengul , Kubra Kocaman , Murat Bingul , İrem N. Zengin , Hasan Sahin , Mehmet F. Saglam , Hakan Kandemir

{"title":"Synthesis, in vitro, and in silico evaluation of new carbohydrazide and 1,3,4-oxadiazole linked Bis-indoles as antidiabetic agents","authors":"Ibrahim F. Sengul , Kubra Kocaman , Murat Bingul , İrem N. Zengin , Hasan Sahin , Mehmet F. Saglam , Hakan Kandemir","doi":"10.1016/j.molstruc.2025.142984","DOIUrl":"10.1016/j.molstruc.2025.142984","url":null,"abstract":"<div><div>A range of indole-2-carboxylates was successfully prepared via the Hemetsberger reaction using commercially available benzaldehyde derivatives. The indole-2-carboxylates were then converted to the corresponding indole-2-carbohydrazides, which were then reacted with indole-2-carbonyl chloride to generate carbohydrazide-linked bis-indoles. Furthermore, a cyclodehydration reaction of the bis-indole carbohydrazides yielded asymmetrical 1,3,4-oxadiazole-linked bis-indoles. The biological potency of the targeted compounds was evaluated towards the α-glucosidase, α-amylase enzymes and the structure-activity relationship study was also discussed for the determination of new candidates as anti-diabetic agents. The molecules represented higher sensitivity for the inhibition of α-glucosidase enzyme, even better IC50, values were observed than the standard Acarbose, ranging from 69.2 to 251.9 μM. However, α-amylase enzyme was more resistant to synthetized compounds and lower inhibition activity was detected with the collected IC50 data. The presence of oxadiazole ring increased the potency with the maximum interactions, reported as 2D interactions in the molecular docking section, observed on the binding sites of the enzymes and also electron withdrawing substitutions were also helped to obtain the highest potency for both enzyme inhibitions.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142984"},"PeriodicalIF":4.0,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297753","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}

引用次数: 0

Ligand exchange in TREN-based cobalt (II) funnel complexes in the solid state trenn基钴（II）漏斗配合物的固体配体交换

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2025-06-11 DOI: 10.1016/j.molstruc.2025.142970

Nicolas Nyssen , Gaël De Leener , Michel Luhmer , Benoit Colasson , Ivan Jabin , Aleksandar Višnjevac , Olivia Reinaud

{"title":"Ligand exchange in TREN-based cobalt (II) funnel complexes in the solid state","authors":"Nicolas Nyssen , Gaël De Leener , Michel Luhmer , Benoit Colasson , Ivan Jabin , Aleksandar Višnjevac , Olivia Reinaud","doi":"10.1016/j.molstruc.2025.142970","DOIUrl":"10.1016/j.molstruc.2025.142970","url":null,"abstract":"<div><div>The coordination of CoII with two calixarene-based TREN [tris(2-aminoethyl)amine] ligands is reported. The two ligands differ for the presence of three anisole groups (in Calix-TRENMe) or three phenol groups (in Calix-TRENH) in the macrocyclic structure surrounding the CoIITREN core. Dicationic complexes [CoII(CH3CN)Calix-TRENMe][ClO4]2 and [CoII(CH3CN)Calix-TRENH][ClO4]2 were synthesized and fully chemically characterized. Surprisingly, a crystal-to-crystal transformation led to the substitution of the acetonitrile guest ligand in [CoII(CH3CN)Calix-TRENMe][ClO4]2 by a pair of H-bonded water molecules and formation of a new complex [CoII(OH2∙∙∙OH2)Calix-TRENMe][ClO4]2. This gave rise to the first example of an X-ray characterized aqua-complex with a CoII centre confined in a neutral, 5-coordinate N4(OH2) environment.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142970"},"PeriodicalIF":4.0,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144306946","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}

引用次数: 0

MIL-101(Fe) nanoplatform for pH-triggered quercetin release: Unlocking potent pro-oxidant and anticancer synergy in breast cancer therapy ph触发槲皮素释放的MIL-101（Fe）纳米平台：解锁乳腺癌治疗中有效的促氧化和抗癌协同作用

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2025-06-10 DOI: 10.1016/j.molstruc.2025.142966

Maryam Majidinia , Marziesadat Mirhosseyni , Naseh Abdollahzadeh , Somayyeh Ghareghomi , Ali Khatibi

{"title":"MIL-101(Fe) nanoplatform for pH-triggered quercetin release: Unlocking potent pro-oxidant and anticancer synergy in breast cancer therapy","authors":"Maryam Majidinia , Marziesadat Mirhosseyni , Naseh Abdollahzadeh , Somayyeh Ghareghomi , Ali Khatibi","doi":"10.1016/j.molstruc.2025.142966","DOIUrl":"10.1016/j.molstruc.2025.142966","url":null,"abstract":"<div><div>This study aimed to design and synthesize a pH-controlled release nanocarrier, MIL-101(Fe), for load and targeted delivery of quercetin (Que), as a natural antioxidant, to MCF-7 cell breast cancer. Before and after Que loading, numerous analyses were directed to characterize the synthesized nanocomposite. High Que loading content (54.9 %) and its release behavior dependent on pH were observed through in vitro loading and release studies. The UV–vis analysis results indicated that MIL-101(Fe) exhibits a faster release rate at pH 5. The Que release profile was investigated for 9 days, and in this period (pH 5), 56.7 % of the total Que was released. To assess cell viability after treatment with Que, MIL-101(Fe), and Que@MIL-101(Fe), MTT assays were utilized to measure cytotoxicity on both MCF-7 breast cancer cells and MCF-10A normal cells for up to 48 h. The results demonstrated a stronger ability of Que@MIL-101(Fe) to inhibit MCF-7 cell growth while exhibiting significantly lower toxicity in MCF-10A cells, indicating selective cytotoxicity toward cancerous cells. The investigation of enzymatic and non-enzymatic antioxidants displayed an effective reduction in treated cells with Que@MIL-101(Fe). Molecular docking simulations were conducted against human liver CAT and SOD in order to verify the inhibitory effect of the Que. All obtained results have shown that this system can be a practical nanoplatform for successfully delivering Que to cancer cells and augmenting its anticancer effects while maintaining biocompatibility with normal cells, enhancing its therapeutic potential.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142966"},"PeriodicalIF":4.0,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288839","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}

引用次数: 0

Catalytic degradation of methyl orange and biomedical efficacy of sustainable silver nanoparticles from Boerhaavia diffusa leaf extract 白花叶提取物中可持续纳米银纳米颗粒对甲基橙的催化降解及生物医学功效

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2025-06-10 DOI: 10.1016/j.molstruc.2025.142973

Chinnappan Sudhakar , Kandasamy Selvam , Thangaswamy Selvankumar , Jari S. Algethami , Ghadah Shukri Albakri , Krishna Kumar Yadav

{"title":"Catalytic degradation of methyl orange and biomedical efficacy of sustainable silver nanoparticles from Boerhaavia diffusa leaf extract","authors":"Chinnappan Sudhakar , Kandasamy Selvam , Thangaswamy Selvankumar , Jari S. Algethami , Ghadah Shukri Albakri , Krishna Kumar Yadav","doi":"10.1016/j.molstruc.2025.142973","DOIUrl":"10.1016/j.molstruc.2025.142973","url":null,"abstract":"<div><div>The current study focused on the effective green synthesis of silver nanoparticles (AgNPs) from Boerhaavia diffusa (BD) leaf extract, demonstrating their potential in antibacterial, anticancer, and photocatalytic applications. The formation of B. diffusa silver nanoparticles (BD-AgNPs) was confirmed by an absorption peak at 420 nm using UV–visible spectroscopy. Fourier-transform infrared (FT-IR) spectroscopy represented the presence of bioactive functional groups in BD that were involved in the reduction and capping of BD-AgNPs. The X-ray diffraction (XRD) analysis confirmed the crystalline nature and face-centered cubic (fcc) structure of BD-AgNPs. Further, high-resolution transmission electron microscopy (HR-TEM) results confirmed that the BD-AgNPs were small in size and had an average particle size of 30 nm. The presence of Ag peaks with a significant signal at 3.0 keV was shown by energy dispersive X-ray spectroscopy (EDS). The biosynthesized BD-AgNPs showed the highest antibacterial activity against Escherichia coli (18 ± 0.75) and Staphylococcus aureus (16 ± 0.58) and also shows MIC assay shows lowest value of BD-AgNPs against E. coli (7.25 μg/mL) and S. aureus (12.75 μg/mL), respectively. The BD-AgNPs were also found to be cytotoxic against A549 lung cancer cells. Furthermore, BD-AgNPs demonstrated 91.26 % photodegradation efficacy for methyl orange (MO) after 200 min of exposure under sunlight irradiation. The findings indicate that these biogenic BD-AgNPs possess significant antibacterial properties and cytotoxic effects on lung cancer cells (A549), suggesting their utility in medical treatments. In addition, the high efficiency in photocatalytic degradation of pollutants underscores their environmental remediation capabilities, making them valuable in healthcare and environmental sectors.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142973"},"PeriodicalIF":4.0,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144306955","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}

引用次数: 0

Synthesis and Computational Analysis of Novel Carboximidamide/ Benzothiazole and 1,2,4-Oxadiazole/Benzothiazole Hybrid Compounds for Biological Applications 新型碳西米酰胺/苯并噻唑和1,2,4-恶二唑/苯并噻唑生物杂化化合物的合成与计算分析

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2025-06-10 DOI: 10.1016/j.molstruc.2025.142967

Mustafa S. Alluhaibi , Mohamed Sharaf , Amr H. Moustafa , Aly Abdou , Mounir A.A. Mohamed , Abdulrahman A. Alsimaree , Ziad Moussa , Essam M. Hussein , Munirah M. Al-Rooqi , Omran A. Omran , Saleh A. Ahmed

{"title":"Synthesis and Computational Analysis of Novel Carboximidamide/ Benzothiazole and 1,2,4-Oxadiazole/Benzothiazole Hybrid Compounds for Biological Applications","authors":"Mustafa S. Alluhaibi , Mohamed Sharaf , Amr H. Moustafa , Aly Abdou , Mounir A.A. Mohamed , Abdulrahman A. Alsimaree , Ziad Moussa , Essam M. Hussein , Munirah M. Al-Rooqi , Omran A. Omran , Saleh A. Ahmed","doi":"10.1016/j.molstruc.2025.142967","DOIUrl":"10.1016/j.molstruc.2025.142967","url":null,"abstract":"<div><div>A new series of N'-[2-(1,3-benzothiazol-2-ylthio)acetoxy]aryl-2-carboximidamides (5a-5i) and 2-([(3-aryl-1,2,4-oxadiazol-5-yl)methyl]thio)-1,3-benzothiazoles (6a-6i) were successfully synthesized in good to excellent yields by reacting (1,3-benzothiazol-2-ylthio)acetic acid (2) with the respective arylamidoximes (4a-4i). The reactions were carried out in dry polar aprotic solvents, with acetonitrile used for the synthesis of 5a-5i and dimethylformamide for 6a-6i, in the presence of N,N'-carbonyldiimidazole as a coupling reagent. The structures of the target synthesized were clearly confirmed through IR, NMR, elemental analysis, and mass spectrometry data. The electronic properties and optimized geometries of compounds 5a–6i, analyzed through DFT (Density Functional Theory), provided valuable insights into their reactivity and interaction potential with biological targets. Analysis of the HOMO and LUMO highlighted regions of nucleophilic and electrophilic interactions, which are influenced by the presence of electron-donating and withdrawing substituents. These electronic factors correlate directly with the predicted biological activities of the compounds. Notably, compounds 5 g and 6 g emerged as the most promising candidates for biological applications, displaying narrow energy gaps, high electrophilicity indices, and balanced chemical hardness, indicating the importance of tuning electronic properties to optimize biological efficacy.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142967"},"PeriodicalIF":4.0,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144280055","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}

引用次数: 0

Synthesis of Bis-Pyrimidothiazine and Bis-Pyrimidothiadiazinone derivatives as VEGFR2/KDR inhibitors via Michael and Mannich reactions Michael和Mannich反应合成双嘧啶噻嗪和双嘧啶噻二嗪酮衍生物VEGFR2/KDR抑制剂

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2025-06-10 DOI: 10.1016/j.molstruc.2025.142968

Mohamed G. Badrey , Magdi E.A. Zaki , Basant Farag , Sobhi M. Gomha

{"title":"Synthesis of Bis-Pyrimidothiazine and Bis-Pyrimidothiadiazinone derivatives as VEGFR2/KDR inhibitors via Michael and Mannich reactions","authors":"Mohamed G. Badrey , Magdi E.A. Zaki , Basant Farag , Sobhi M. Gomha","doi":"10.1016/j.molstruc.2025.142968","DOIUrl":"10.1016/j.molstruc.2025.142968","url":null,"abstract":"<div><div>In this study, a simple and readily available bifunctional compound, terephthalaldehyde, was employed to synthesize the bis-pyrimidinthione derivative 4. The thiocarbonyl group and adjacent NH functionalities underwent Michael-type additions with activated unsaturated compounds—namely arylidenemalonitrile and DMAD—yielding bis-thiazine derivatives 6a–f and bis-thiazole 8, respectively. Additionally, reaction of derivative 4 with various aromatic amines and formaldehyde under Mannich conditions afforded bis-thiadiazines 10. All synthesized compounds were characterized using NMR and MS techniques. Molecular docking studies targeting the VEGFR2/KDR receptor (PDB ID: 3CPC<svg><path></path></svg>) revealed high binding affinity, particularly for compound 10i. ADMET analysis further indicated favorable drug-like properties for selected compounds. In vitro cytotoxicity against the MCF-7 human breast cancer cell line showed that compound 10i had the strongest activity (IC₅₀ = 2.60 ± 1.41 µM), followed by 10 g (3.75 ± 2.52 µM) and 6f (3.97 ± 1.85 µM), all comparable to or exceeding the activity of sorafenib (3.51 ± 1.43 µM). VEGFR-2 enzyme inhibition assays for compounds 10 g and 10i yielded IC₅₀ values of 8.06 ± 3.32 µM and 5.15 ± 2.89 µM, respectively, relative to sorafenib (3.12 ± 1.79 µM). These findings position compound 10i as a promising candidate for VEGFR-2-targeted anticancer therapy.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142968"},"PeriodicalIF":4.0,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144291521","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}

引用次数: 0

Structural characterization and spectroscopic analysis of NIR emitting LiBi(MoO4)2:Ln3+(Ln= Nd, Yb and Er) phosphors for optical applications 光学用近红外发光LiBi(MoO4)2:Ln3+（Ln= Nd， Yb和Er）荧光粉的结构表征和光谱分析

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2025-06-10 DOI: 10.1016/j.molstruc.2025.142965

Supriya Kshetrapal , Nilesh S. Ugemuge , P.K. Tawalare , Renuka Nafdey , S.V. Moharil

{"title":"Structural characterization and spectroscopic analysis of NIR emitting LiBi(MoO4)2:Ln3+(Ln= Nd, Yb and Er) phosphors for optical applications","authors":"Supriya Kshetrapal , Nilesh S. Ugemuge , P.K. Tawalare , Renuka Nafdey , S.V. Moharil","doi":"10.1016/j.molstruc.2025.142965","DOIUrl":"10.1016/j.molstruc.2025.142965","url":null,"abstract":"<div><div>Results on luminescence in near infrared (NIR) region of the lanthanide ions as an activator in LiBi(MoO4)2 host synthesized by solid state reaction are presented. The samples were characterized using x-ray diffraction, electron microscopy, energy dispersive spectra, elemental mapping, Raman, FTIR and luminescence spectroscopy. Symmetric and asymmetric stretching vibrations of (MoO42−), were identified through combined Raman and FTIR studies. LiBi(MoO4)2 crystalises in non-centrosymmetric space group (I-4). Nd3+, Yb3+ and Er3+ were used as activators. They yielded emission lines at 1066, 1005 and 1541 nm, respectively. Yb3+ emission was observed only upon sensitization by Nd3+. Lifetime measurements were used for calculating the energy transfer efficiency which was about 83.5 %. Bandgap of LiBi(MoO4)2 was calculated as 3.32 eV from Tauc’s plot. This phosphor has potential applications related to NIR.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142965"},"PeriodicalIF":4.0,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144306945","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}

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