Journal of Molecular Structure最新文献

{"title":"Rare Earth complexes with dual functions for detecting Cu2+ ions and photocatalytic degradation of organic dyes: Synthesis, performance, and theoretical modeling","authors":"Yun-Long Zhou ,&nbsp;Juan Song ,&nbsp;Liang Zhang ,&nbsp;Ming-Feng Yin ,&nbsp;Miao Wu ,&nbsp;Bo-Feng Duan ,&nbsp;Hui-Ping Dai","doi":"10.1016/j.molstruc.2025.142173","DOIUrl":"10.1016/j.molstruc.2025.142173","url":null,"abstract":"<div><div>In this study, four rare earth-based complexes [Sm(piac)₂(H₂O)₂]_n (1), [Gd(piac)₂(H₂O)₂]_n (2), [Tb(piac)₂(H₂O)₂]_n (3), and [Dy(piac)₂(H₂O)₂]_n (4) (where piac = 5-(1H-pyrazol-3-yl)isophthalic acid) were successfully synthesized using hydrothermal methods. All four complexes exhibited identical two-dimensional network structures. Among them, complexes 1, 3, and 4 demonstrated strong fluorescence properties, making them effective for detecting Cu²⁺ ions in water. The results revealed that these complexes effectively detected Cu²⁺ ions in water, with limits of detection (LOD) of 2.72 μM, 4.08 μM, and 1.93 μM, respectively. In addition, complexes 1–4 were utilized in the photocatalytic degradation of the organic dyes rhodamine B (RhB) and methyl orange (MO). Among them, complex 2 exhibited the highest catalytic efficiency, achieving 96.41 % degradation of RhB within 60 min and 90.11 % degradation of MO within 120 min. Electron paramagnetic resonance (EPR) spectroscopy confirmed that the primary reactive species involved in the photocatalytic degradation process were ·O₂^- and ·OH. Furthermore, density functional theory (DFT) calculations were conducted to analyze the frontier molecular orbitals, electrostatic potential, and density of states (DOS), offering valuable insights into the electronic structures, catalytic performance, and stability of the complexes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142173"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734784","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":"Insights into the interactions of two perfluorocarboxylic acids with human serum albumin: Thermodynamics, spectroscopy, and molecular simulations","authors":"Mingguo Peng ,&nbsp;Xichen Wang ,&nbsp;Yao Wu ,&nbsp;Rui Ma ,&nbsp;Xuewen Cai ,&nbsp;Rutao Cai ,&nbsp;Chi Jin ,&nbsp;Erdeng Du ,&nbsp;Jiajun Fu ,&nbsp;Lu Zheng","doi":"10.1016/j.molstruc.2025.142172","DOIUrl":"10.1016/j.molstruc.2025.142172","url":null,"abstract":"<div><div>The environmental exposure of long-chain perfluorocarboxylic acids (PFCAs) and their potential health hazards, especially their interactions with human serum albumin (HSA), have become a focal point of concern. This study utilized multi-spectroscopy, density functional theory (DFT) calculations, and molecular simulations to explore the interaction mechanisms of perfluorododecanoic acid (PFDoA) and perfluorotetradecanoic acid (PFTeDA) with HSA. The findings revealed that at 298 K, the binding constant of PFDoA with HSA is 4.61 × 10⁵ L/mol, significantly higher than that of PFTeDA at 1.84 × 10³ L/mol, demonstrating a stronger affinity of PFDoA for HSA. Thermodynamic analysis confirmed the binding process to be exothermic, driven primarily by hydrogen bonds and van der Waals forces. Spectroscopic analyses consistently showed that HSA-PFDoA/PFTeDA binding altered the microenvironment of HSA's amino acid residues and induced unwinding of α-helical structures, causing significant conformational changes. Molecular simulations further confirmed that PFDoA and PFTeDA bind to HSA's subdomain IIA, aligning with competitive experimental results. The HSA-PFDoA complex exhibited lower binding energy (-9.5 kcal/mol) and binding free energy (-36.41 kcal/mol) than those of the HSA-PFTeDA complex (-9.1 kcal/mol and -19.69 kcal/mol), suggesting a more stable bond with HSA. Quantum chemical structure analysis highlighted the high reactivity at the carbonyl positions of PFDoA/PFTeDA. This research deepens the comprehension of HSA-PFCA interactions, offering substantial guidance for developing effective strategies to control and prevent PFCA contamination.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142172"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726189","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":"Organic fluorescent molecules based on coumarin acylhydrazone with acidochromic luminescence and their application as anti-counterfeiting materials","authors":"Yongcheng Feng,&nbsp;Haijiao Sun,&nbsp;Shulei Zhang,&nbsp;Ruizhen Ji,&nbsp;Ying Fang,&nbsp;Kun-Peng Wang,&nbsp;Debao Wang,&nbsp;Shaojin Chen,&nbsp;Zhi-Qiang Hu","doi":"10.1016/j.molstruc.2025.142178","DOIUrl":"10.1016/j.molstruc.2025.142178","url":null,"abstract":"<div><div>Stimuli-responsive organic luminescent materials have attracted much attention for their practical application in many fields. Acidochromic materials show color or fluorescence changes with the stimuli of external acid, and have wide applications in information encryption and anti-counterfeiting technology. In this work, two coumarin acylhydrazone derivatives were designed and synthesized. These compounds can emit strong blue fluorescence in weakly polar solvents with high fluorescence quantum yield, and show red-shifted fluorescence in highly polar solvents with low intensity, which is characterized as solvatochromism. The DFT calculations show that these molecules have a significant difference in HOMO and LUMO distributions, which suggests that they have the property of intramolecular charge transfer. Further studies showed that these compounds also possessed acidochromic properties. After encountering trifluoroacetic acid, the fluorescence intensity of these compounds could gradually decrease. The solutions of these compounds can be used as security inks. The fluorescent powders prepared from these compounds and montmorillonite showed a significantly different sensitivity to trifluoroacetic acid, and can be used as information encryption and anti-counterfeiting fluorescent materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142178"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726199","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 new antitumor platinum(II) complex containing metformin drug: Synthesis, characterization, cellular responses, and theoretical study","authors":"Neda Hosseinpour Moghadam ,&nbsp;Sadegh Salehzadeh ,&nbsp;Reza Kia ,&nbsp;Nahid Shahabadi ,&nbsp;Jamshid Karimi ,&nbsp;Samaneh Hokmi ,&nbsp;Samaneh Sanei Movafagh","doi":"10.1016/j.molstruc.2025.142131","DOIUrl":"10.1016/j.molstruc.2025.142131","url":null,"abstract":"<div><div>[Pt(Met)(DMSO)Cl][PtCl₃(DMSO)] complex, where Met corresponds to metformin drug, was synthesized and characterized using UV–visible spectroscopic, FT-IR spectroscopic, elemental analysis, conductivity measurements and X-ray single-crystal diffraction techniques. The binding affinity of the platinum complex with DNA was explored by adopting competitive fluorescence spectroscopy, the effect of ionic strength, and viscosity measurements. The results revealed that the platinum complex interacts with DNA via a groove binding mode.</div><div>The <em>in vitro</em> cytotoxic property of the platinum complex was evaluated in HCT-116 (human colon cancer cells). Compared with gefitinib, which is a common anticancer drug and has an IC50 value of 9.33 μg/mL on the HCT-116 cells, the IC50 value of the platinum complex synthesized in this work is 6.35 μg/mL. Thus, the present platinum complex can be potentially used for cancer chemotherapy. The nature of metal-ligand bonds in the complexes was investigated using energy decomposition analyses (EDA). The results of EDA calculations at BP86-D3/TZ2P(ZORA) level of theory confirmed that the contribution of the term ΔE_elstat in ΔE_int value is about 60–62 %, indicating that in all complexes the metal-ligand bonds are mostly electrostatic in nature.</div><div>Furthermore, molecular docking studies were carried out using DNA structure (PDB ID: <span><span>1BNA</span><svg><path></path></svg></span>) to clarify the molecular affinity between various optimized analogs of platinum complexes and DNA. The results show that [Pt(Met)Cl(DMSO)] can form two hydrogen bonds with DNA, while other analogs form only one hydrogen bond with DNA.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142131"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734945","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":"Regulating the Si/Al ratio of g-C3N4/HBeta to improve adsorption and catalytic activity for enhancing photocatalytic pollutant degradation and H2 production","authors":"RuoKun Jia ,&nbsp;PengPeng Wang ,&nbsp;XiaoHang Yang ,&nbsp;DuMin Li ,&nbsp;JianGuo Qiao ,&nbsp;TianXiang Li ,&nbsp;JiaHui Chen","doi":"10.1016/j.molstruc.2025.142156","DOIUrl":"10.1016/j.molstruc.2025.142156","url":null,"abstract":"<div><div>The rational modulation of the Si/Al ratio within molecular sieves holds utmost significance for augmenting photocatalytic activity. In this context, g-C₃N₄/HBeta composite photocatalysts were synthesised via a straightforward in situ thermal polymerisation procedure employing HBeta molecular sieves possessing multiple active sites and diverse Si/Al ratios. Through the variation of Si/Al ratios, the adsorption capacity, photogenerated carrier complexation efficiency, and active site characteristics could be effectively manipulated. The catalyst with the smallest Si/Al ratio (HBeta₂₅) exhibited the highest catalytic activity, with a hydrogen production efficiency of 2.346 mmol g⁻¹. This value was 4.9 times higher than that of pure g-C₃N₄, and the degradation efficiency of RhB was 3 times that of pure g-C₃N₄. The catalytic proficiency was principally validated by employing a comprehensive suite of techniques, including XPS, BET, SEM, and NH₃-TPD. Our results demonstrate for the first time the strong potential of zeolite Si/Al ratio to modulate the catalytic activity of photocatalysts.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142156"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714773","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":"Integrated experimental and computational investigations of crystal structure, and photophysical properties of 2,7-dibromo-9-(4-halobenzylidene)-9H-fluorene frameworks","authors":"Miriam F. Beristain ,&nbsp;Enrique Pérez-Gutiérrez ,&nbsp;Margarita Cerón ,&nbsp;Perumal Venkatesan ,&nbsp;Subbiah Thamotharan ,&nbsp;M. Judith Percino","doi":"10.1016/j.molstruc.2025.142171","DOIUrl":"10.1016/j.molstruc.2025.142171","url":null,"abstract":"<div><div>2,7-dibromo-9-(4-halobenzylidene)-9H-fluorene derivatives (<strong>1–4</strong>) were synthesized via 1,8-diazabicyclo[5.4.0]undec‑7-ene (DBU) mediated condensation reaction between 2,7-dibromofluorene, and 4-fluoro/chloro/bromobenzaldehyde. Compounds <strong>1–4</strong> were characterized by FT-IR, UV–Vis, ¹H and ¹³CNMR spectral techniques. 2,7-Dibromo-9-(4-chlorobenzyli dene)-9H-fluorene (<strong>3</strong>) was characterized by single crystal X-ray diffraction analysis. Crystal packing of <strong>3</strong> stabilized by the intermolecular C–H···Br/Cl and π-stacking and the Br···Br interaction. The energetics of intermolecular dimers in the crystal packing of <strong>3</strong> was analyzed by CLP-PIXEL energy and density functional theory (DFT) calculations. The nature of Br···Br bond (Type II halogen bond) was characterized by molecular electrostatic surface potential and deformation electron density map. Different noncovalent interactions in various molecular dimers were characterized using theoretical charge density analysis. Also, the photophysical properties of <strong>1–4</strong> was experimentally analyzed and compared with DFT results are reported. The λ_max of <strong>1–4</strong> was red shifted compared with 2,7-dibromofluorene (<strong>DBF</strong>). Which might be due to the extended conjugation of molecule which arises from the benzylidene unit in <strong>1–4</strong>. The Frontier Molecular Orbitals (FMO's), density of states (DOS), electronic properties and global reactivity descriptors are calculated, and experimental band gap values obtained from the electrochemical method, are reported. Experimental band gap value indicates that it in the following order: <strong>1</strong>∼<strong>2</strong> &gt; <strong>3</strong> &gt; <strong>4</strong> (i.e. <em>H</em> ≈ <em>F</em>&gt;Cl&gt;Br) and it shows the influence halogen substitution in <strong>1–4</strong>.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142171"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734843","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":"Ferrocene-containing tetrahydropyridazines via domino chemistry","authors":"Kyrylo I. Tymoshenko ,&nbsp;Svitlana V. Shishkina ,&nbsp;Vitalii A. Palchykov","doi":"10.1016/j.molstruc.2025.142145","DOIUrl":"10.1016/j.molstruc.2025.142145","url":null,"abstract":"<div><div>Since its discovery over 70 years ago, ferrocene has played a pivotal role in nearly every facet of synthetic chemistry, spanning materials science to medicinal chemistry. The unique properties of ferrocene and its derivatives have unsurprisingly made them privileged structures in asymmetric catalysis, the synthesis of biologically active compounds, and components for organoelectronics. In this work, we present a straightforward method for synthesizing ferrocene-based tetrahydropyridazines <em>via</em> a one-pot, base-catalyzed domino condensation of 4‑chloro-1-ferrocenylbutan-1-one with monosubstituted hydrazines. Methanol was identified as the optimal solvent for reactions with arylhydrazines, while benzene yielded the best results for reactions involving alkylhydrazines.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142145"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737940","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":"Cadmium(II) and Zinc(II) coordination polymers containing pyrazine ring: Crystallographic, spectroscopic, TD/DFT calculations, bacteriostatic activity, and molecular docking","authors":"Tian-Tian Chen,&nbsp;Li-Fang Fu,&nbsp;Xian-Jin Huang,&nbsp;Lan-Qin Chai","doi":"10.1016/j.molstruc.2025.142155","DOIUrl":"10.1016/j.molstruc.2025.142155","url":null,"abstract":"<div><div>Two Cadmium(II) and Zinc(II) coordination polymers, namely [Cd<strong>L</strong>(Cl)₂]_n (<strong>1</strong>) and [Zn<strong>L</strong>(NO₃)₂]_n (<strong>2</strong>) with <em>N</em>-heterocycle ligand (<strong><em>L</em></strong> = 2,4-dimethyl-2-(pyrazin-2-yl)-1,2-dihydroquinazoline-N³-oxide), were synthesized by cadmium chloride dihydrate and zinc nitrate hexahydrate. The chemical formulas were confirmed by elemental analysis. The ligand and two CPs were compared by FT-IR, UV–vis, and fluorescence spectroscopy. The structures of <strong>1</strong> and <strong>2</strong> characterized by X-ray crystallography. Single-crystal diffraction illustrated that penta-coordinated <strong>1</strong> had slightly distorted trigonal bipyramid, while hexa-coordinated <strong>2</strong> had twisted octahedral geometry. Particularly, <strong>1</strong> and <strong>2</strong> self-assembled into extended infinitely 1-D chain-like in the absence of non-covalent weak interaction. Density functional theory (DFT) was used to optimize the structure and calculate the energy of the frontier molecular orbitals. The possible reaction sites of two CPs were analyzed by utilizing Electrostatic potential (ESP). Intramolecular non-covalent interactions were gained insight into understanding through interaction region indicator (IRI) and Hirshfeld surface analysis (HSA). According to the bacteriostatic activity measurement, it was verified that two CPs had obvious inhibitory ability to the target bacteria <em>Escherichia coli</em> (PDB id: 3t88) and <em>Staphylococcus aureus</em> (PDB id: 3q8u), and the bacteriostatic activity of <strong>2</strong> was higher than <strong>1</strong>. Molecular docking further confirmed the accuracy of the experiment.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142155"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747746","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational and experimental insights into the anticancer activity of benzylidene amino benzoate derivatives: A study based on docking, DFT, and in vitro assays","authors":"Mohammad Abu Nuwar ,&nbsp;Adnan A. Dahadha ,&nbsp;Wafa Hourani ,&nbsp;Marwan M. Abu-Halaweh ,&nbsp;Fawwaz Khalili ,&nbsp;Eman Almustafa","doi":"10.1016/j.molstruc.2025.142144","DOIUrl":"10.1016/j.molstruc.2025.142144","url":null,"abstract":"<div><div>Series of benzylidene amino benzoate derivatives were synthesized under mild conditions, chemical structure of the synthesized compounds was confirmed through different spectroscopic analysis. Anticancer activity was evaluated against four cancer cell lines (PC3, A549, A2780, and MDA-MB-231). The results showed potent cytotoxic effects with notable selectivity. Compounds <strong>5, 6, 9</strong>, and <strong>10</strong> displayed significant activity, with IC₅₀ values ranging from 0.11 µM to 1.37 µM. Molecular docking studies indicated favourable binding affinities for compound <strong>8</strong> toward different tyrosine kinases receptors, with the highest affinity for binding to VEGFR2. This result was consistent with 76.25 % in vitro inhibition activity against VEGFR2. Docking simulations revealed that hydrogen bonds could form between compound <strong>8</strong> and the residues Asp 1046 and Lys 868, while electrostatic interactions were observed with residues His 1026 and Glu 885, at the ATP-binding pocket. The compounds complied with Lipinski's Rule of Five, supporting their suitability for further development as orally active drugs. Non-substrate behaviour toward P-glycoprotein was observed for the synthesized compounds, implying they were unlikely to be expelled by this transporter. DFT calculations highlighted important reactive regions within the target compound, particularly around the nitro and ester groups, which participated in hydrogen bonding interactions. Furthermore, FMO suggested versatility in the chemical reactivity. Enhanced inhibition of VEGFR2 by compounds like <strong>5</strong> and <strong>8</strong> was predicted with lower chemical potential and higher electrophilicity indices. Based on these findings, imine compounds should be prioritized for the synthesis of more derivatives and for in vivo studies to enhance their therapeutic efficacy as anticancer agents.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142144"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759470","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 and biological evaluations of some novel cyanoacetyl hydrazone derivatives","authors":"K. Sundaresan ,&nbsp;P. Jayaprakash ,&nbsp;K. Tharini","doi":"10.1016/j.molstruc.2025.142161","DOIUrl":"10.1016/j.molstruc.2025.142161","url":null,"abstract":"<div><div>The synthesis, characterisation, and biological analyses of new cyanoacetyl hydrazone derivatives are described in the current investigations. Nonetheless, a range of biological activities have been documented for their derivatives, which have been employed in the domains of pharmaceutical and medicinal chemistry. Using spectral data, the structures of every produced molecule were clarified. Cyanoacetyl hydrazones anti-diabetic properties were assessed in vitro in insulin receptors. According to the docking data, this new molecule had a greater binding activity in the insulin receptor than the traditional medication Glibenclamide. Due to the fact that new substances interact with the majority of the insulin protein's cavity site residues. Thrombolytic action was tested on the produced drugs. The thrombolytic action was demonstrated at varying synthetic chemical concentrations. The chemicals that were produced were screened. The zone of inhibition method is used to perform the compounds initial in vitro antibacterial and antifungal screening. Studies on antibacterial show that the hydrazones are less active than usual.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142161"},"PeriodicalIF":4.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747745","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}