Journal of Molecular Structure最新文献

{"title":"Novel anti-breast cancer agents of phenylazopyrazole derivatives: Design, synthesis, Topo IIα inhibitors with potential cytotoxic activity, docking, toxicity and ADME studies","authors":"Huda K. Mahmoud ,&nbsp;Thoraya A. Farghaly ,&nbsp;Afaf Y. Khormi ,&nbsp;Jihan Qurban ,&nbsp;Hanadi Y. Medrasi ,&nbsp;Shadia M. Hussein","doi":"10.1016/j.molstruc.2025.142804","DOIUrl":"10.1016/j.molstruc.2025.142804","url":null,"abstract":"<div><div>Breast cancer remains a major cause of mortality among women globally. Human DNA topoisomerase II (TopoII) is a nuclear protein that plays a crucial role in modulating DNA configurations during the mitotic phase of the cell cycle. TopoIIα is an important therapeutic target for the development of anticancer drugs due to its significant involvement in tumor proliferation<strong>.</strong></div><div>In this research article, we synthesized a novel series of pyrazole derivatives featuring the carbimidic <em>N'</em>-(4-nitrophenyl)-2-oxopropanehydrazonic thioanhydride at nitrogen-1, aimed at targeting anti-breast cancer activity (MCF-7) and inhibiting topoisomerase IIα. Our in vitro results demonstrated that six pyrazole derivatives <strong>5f, 5e, 7a, 5d, 3</strong>, and <strong>7b</strong> effectively inhibited MCF7 cell proliferation, with IC₅₀ values ranging from 3.58 to 8.37 μM. This is notably lower than Doxorubicin's IC₅₀ of 4.260 μM. Additionally, the two most reactive pyrazole derivatives, <strong>5e</strong> and <strong>5f</strong>, were further tested for their ability to inhibit the topoisomerase IIα enzyme. The results showed that derivative <strong>5e</strong> inhibited the enzyme at concentrations of 100 mM, 10 mM, and 1 mM, while derivative <strong>5f</strong> inhibited the enzyme at 100 mM and 10 mM only. Both derivatives <strong>5e</strong> and <strong>5f</strong> also caused significant increases in early, late, and total apoptotic cell percentages, recording values of 64.94 %, 31.35 %, and 96.29 % for <strong>5e,</strong> and 46.29 %, 49.91 %, and 96.20 % for <strong>5f</strong>, respectively. Furthermore, the results of cell cycle analysis using flow cytometry indicated an accumulation of MCF7 cells in the G2 phase for both derivatives <strong>5e</strong> and <strong>5f</strong>. The docking studies revealed that these two pyrazole derivatives fit well and were properly oriented within the Topo II-DNA complex. Finally, the pharmacokinetics and toxicity profiles for derivatives <strong>5e</strong> and <strong>5f</strong> indicated that they are less toxic, suitable for oral bioavailability, and exhibit characteristics that are acceptable for drug-like properties.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142804"},"PeriodicalIF":4.0,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168123","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 nonporous Cd(II) coordination polymer based on a new triangle imidazole‒carboxylic ligand for iodine adsorption and tetracyclic antibiotic detection","authors":"Xiao-Feng Huang,&nbsp;Jia-Hui Guo,&nbsp;Hui-Qi Xie,&nbsp;Jia-Hui Ni,&nbsp;Song-Liang Cai,&nbsp;Wei-Guang Zhang,&nbsp;Jun Fan,&nbsp;Sheng-Run Zheng","doi":"10.1016/j.molstruc.2025.142809","DOIUrl":"10.1016/j.molstruc.2025.142809","url":null,"abstract":"<div><div>A new Cd(II) coordination polymer (CP) based on (3,3′-(4-(4-(1H-imidazol-1-yl)phenyl)pyridine-2,6-diyl)dibenzoic acid (H₂IPPDA), namely, [Cd(IPPDA)(H₂O)]_n (Cd-IPPDA), was constructed. It exhibits a two-dimensional coordination network with a (4·8²) topology, and the 2D networks are packed into a 3D supramolecular framework via hydrogen bonds. Interestingly, Cd-IPPDA is capable of absorbing iodine molecules with a capacity of 3.4 g/g, although it has no significant pores in the framework. A mechanistic study revealed that the strong interactions between the iodine molecules and the framework cause the transformation from crystalline nonporous to porous amorphous structures. The resulting porous amorphous network, namely, a-Cd-IPPDA, still showed good iodine adsorption performance. It’s capacity was 3.0 g/g but adsorption kinetics significant increased, and could be reused for at least five cycles without a significant capacity decrease. In addition, the luminescence intensity of Cd-IPPDA was quenched by tetracyclines (TCs) in water; thus, this material can be used as a sensor for detecting TCs. The detection limits for OXY, CTE, and GEN are 0.51, 0.93, and 0.42 μmol/L, respectively. Moreover, the detection selectively is also good. The internal filtering effect and fluorescence resonance effect contribute to fluorescence quenching.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142809"},"PeriodicalIF":4.0,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168125","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, crystal structure, DNA interaction and anticancer activity of novel organotin cinnamate complexes","authors":"Jingni Wang ,&nbsp;Meifen Wei ,&nbsp;Zhiyu Pan ,&nbsp;Wen Zhong ,&nbsp;Shaofeng Chen ,&nbsp;Shijie Lin ,&nbsp;Wei Tian","doi":"10.1016/j.molstruc.2025.142814","DOIUrl":"10.1016/j.molstruc.2025.142814","url":null,"abstract":"<div><div>Four dibutyltin cinnamate complexes (<strong>1a</strong>∼<strong>4a</strong>) and four tricyclohexyltin cinnamate complexes (<strong>1b</strong>∼<strong>4b</strong>) were successfully synthesized and were characterized by various techniques including Fourier-transform infrared spectroscopy (FT-IR), multinuclear nuclear magnetic resonance (¹H, ¹³C, and ¹¹⁹Sn), and thermogravimetric analysis (TGA). The crystal structures of these eight complexes were thoroughly determined. Among them, the dibutyltin cinnamate complexes (<strong>1a</strong>∼<strong>4a</strong>) exhibited a tetranuclear trapezoidal structure, while the tricyclohexyltin cinnamate complexes (<strong>1b</strong>∼<strong>4b</strong>) displayed a monomeric structure. The supramolecular structures were observed in <strong>1b, 3a, 3b, 4a,</strong> and <strong>4b</strong> All complexes were tested for their inhibitory activity against human cell lines A549, HepG2, and MDA-MB-231. The results showed that the <strong>4a</strong> complex demonstrated the most significant inhibitory effect on HepG2 cells, with an IC₅₀ value of 0.08 ± 0.02 μM. Preliminary studies indicated that complex <strong>4a</strong> induced apoptosis in HepG2 cells, accompanied by G2 phase cell cycle arrest. The DNA binding activity of <strong>4a</strong> was investigated using ultraviolet-visible, fluorescence competition assays, and molecular docking, revealing that <strong>4a</strong> can effectively intercalate the DNA groove.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142814"},"PeriodicalIF":4.0,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178131","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":"Modern screen-printed carbon electrodes modified with multilayered double transition metals carbides (MXenes) for Ascorbic Acid Detection in Urine and sweat samples","authors":"Cittrarasu Vetrivel ,&nbsp;Mani Durai ,&nbsp;Daochen Zhu ,&nbsp;Mathivanan Durai ,&nbsp;Shivakumara K N ,&nbsp;Ayman A. Ghfar ,&nbsp;M. Ajithkumar ,&nbsp;B. Subash ,&nbsp;Surya Chinnasamy ,&nbsp;Young Ho Ahn","doi":"10.1016/j.molstruc.2025.142738","DOIUrl":"10.1016/j.molstruc.2025.142738","url":null,"abstract":"<div><div>The detection of ascorbic acid (AA) plays a vital role in biotechnology, food analysis, and clinical diagnosis due to its numerous biological functions and importance as a nutritional marker. Here, a Multi-layered double transition metals carbides (DTMC)(Mo₂TiC₂T<em>_x</em>) MXene modified screen-printed carbon electrode as enzyme mimic electrode for the ascorbic acid detection. The surface-tailored, multi-layered Mo₂TiC₂Tₓ MXene on the exterior surface of a screen-printed carbon electrode (SPCE) significantly enhances the electrode's intrinsic properties, particularly in terms of conductivity and stability. MXenes, a family of 2D transition metal carbides and nitrides, have gained attention due to their remarkable electrochemical properties, and Mo₂TiC₂Tₓ MXene, in particular, exhibits outstanding conductivity, high surface area, and excellent electrocatalytic activity toward ascorbic acid. The multi-layered DTMC-modified SPCE electrode exhibits remarkable electrocatalytic efficiency for ascorbic acid oxidation. Fabricated with a multi-layered Mo₂TiC₂Tₓ MXene/SPCE composite, the electrode displayed exceptional performance, achieving a high sensitivity of 106.71 µA µM⁻¹ cm⁻², a wide linear detection range of 10–300 µM, a minimal detection limit of 0.082 µM, and a rapid response time of 2 s. This innovative electrode showcases excellent precision, selectivity, reproducibility, stability, and sensitivity. Such advancements underscore the potential of the multi-layered DTMC/SPCE system to enhance the accuracy and efficiency of ascorbic acid detection in applications like clinical diagnostics, food safety monitoring, and pharmaceutical analysis, representing a significant leap in sensor development. These features collectively make this electrode highly effective for practical applications in clinical diagnostics, food safety, and biotechnological research. This combination of DTMC /SPCE electrode is highly promising for accurate and efficient ascorbic acid detection in various practical applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142738"},"PeriodicalIF":4.0,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170152","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":"Designing isoquinoline-based orange emissive Ir(III) complexes featuring different auxiliary ligands for solution-processed OLEDs","authors":"Xinru Wang ,&nbsp;Lixiang Li ,&nbsp;Jiangyu Zhu ,&nbsp;Yan Chen ,&nbsp;Jingqi Gong ,&nbsp;Song Guo ,&nbsp;Guohua Xie ,&nbsp;Yuanli Liu","doi":"10.1016/j.molstruc.2025.142812","DOIUrl":"10.1016/j.molstruc.2025.142812","url":null,"abstract":"<div><div>Two novel neutral and ionic phosphorescent iridium(III) complexes (Ir1 and Ir2) were successfully synthesized using 3-(6-methoxynaphthalen-2-yl)isoquinoline as the main ligand and 2-pyridinecarboxylic acid and bipyridine as auxiliary ligands. The two complexes exhibited bright orange and red phosphorescence emissions at 555 and 609 nm, respectively, demonstrating excellent solubility and stable photophysical properties, which is suitable to prepare organic light-emitting diodes (OLEDs) by solution method. Then, they were incorporated into the design and fabrication of OLEDs based on solution method. Only the orange device based on Ir1 showed the optimal electroluminescence performance with maximum brightness, current efficiency (CE), power efficiency (PE), and maximum external quantum efficiency (EQE) of 2330 cd/m², 20.33 cd/A, 3.87 lm/W, and 7.20 %, respectively. The findings highlight that fine-tuning the auxiliary ligands can significantly impact the emission properties, offering new opportunities for the design of highly efficient OLEDs.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142812"},"PeriodicalIF":4.0,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168127","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":"Charge transfer properties of diarylamine-substituted phenyl osmium(II) compounds","authors":"Xiaofei Yang ,&nbsp;Shanting Liu ,&nbsp;Ya-Ping Ou ,&nbsp;Ming-Xing Zhang ,&nbsp;Sheng Hua Liu","doi":"10.1016/j.molstruc.2025.142702","DOIUrl":"10.1016/j.molstruc.2025.142702","url":null,"abstract":"<div><div>The localization or delocalization of charges and charge transfer characteristics in organometallic complexes, have consistently been significant areas of research. In this study, we investigate the charge distribution and transfer properties of four organometallic complexes containing Os(II) and triarylamine (NAr₃) ligands. These compounds display dual single-electron oxidation waves: the initial oxidation involves the NAr₂ unit and <em>π</em>(C₆H₃) segment, followed by a subsequent process primarily centered on Os(II) and <em>π</em>(C₆H₃). The oxidation potential and reversibility of these compounds within this series are contingent upon the positioning of the NAr₂ acceptor and the Os(II) donor on the benzene ring, along with their mutual interactions. Through ultraviolet-visible-near-infrared (UV–Vis-NIR) absorption spectroscopy, observable charge transfer metal-to-ligand charge transfer (MLCT) absorptions from ClOs to NAr₂⁺ and distinct absorption features of NAr₂^‧+ are identified. Notably, ligand-to-ligand charge transfer (LLCT) band emerges in the para isomer (Cl→NAr₂⁺) and in the metamer (<em>π</em>(PMe₃–ClOs−C₆H₃)→ NAr₂⁺). Furthermore, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are in agreement with the results obtained from electrochemical experiments, electronic properties, and optical behavior.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142702"},"PeriodicalIF":4.0,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144134129","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":"{P2Mo5}-based 3D supramolecular framework for efficient sulfides to sulfoxides conversion at room temperature","authors":"Shan Zhang,&nbsp;Jianxuan Feng,&nbsp;Ling Liu,&nbsp;Hongmei Wu,&nbsp;Qiangqiang Chen,&nbsp;Yu Guo","doi":"10.1016/j.molstruc.2025.142808","DOIUrl":"10.1016/j.molstruc.2025.142808","url":null,"abstract":"<div><div>A supramolecular compound [Zn(H₂datrz)₂(P₂Mo₅O₂₃)(H₂O)₂]·10H₂O (<strong>1</strong>) based on the Standberg-type [P₂Mo₅O₂₃]⁶⁻ (abbreviated as {P₂Mo₅}) anion has been prepared, where Hdatrz denotes 3,5-diamino-1,2,4-triazole. Single crystal X-ray diffraction analysis revealed that compound <strong>1</strong> possesses a three-dimensional (3D) honeycomb-like structure, which is constructed by the {P₂Mo₅} anions, Zn²⁺ cations, and protonated [H₂datrz]⁺ cations through multiple hydrogen bonding interactions. In catalyzing the selective oxidation of sulfides to sulfoxides, compound <strong>1</strong> exhibited high catalytic efficiency and broad tolerance to the electronic properties and steric hindrance of the substrates. Particularly, compound <strong>1</strong> achieved nearly 100 % conversion of the toxic 2-chloroethyl ethyl sulfide (CEES) at room temperature in just 20 min and an oxygen-sulfur ratio (O/S) as low as 1.05. This remarkable achievement not only highlights the catalytic efficiency of compound <strong>1</strong> but also reflects its practicality. Furthermore, after five catalytic cycles, compound <strong>1</strong> maintained its structural integrity and catalytic stability, proving its effectiveness as a reusable catalyst.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":"Article 142808"},"PeriodicalIF":4.0,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168124","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":"Design, synthesis, and crystal structure of new C5-substituted pyrazolopyranopyrimidines: In silico studies based on network pharmacology as promising anticancer candidates for lung cancer","authors":"Younesse Ait Elmachkouri ,&nbsp;Ezaddine Irrou ,&nbsp;Joel T. Mague ,&nbsp;Ali Oubella ,&nbsp;Md Tabish Rehman ,&nbsp;Mohamed F. AlAjmi ,&nbsp;Hassan Ouachtak ,&nbsp;Nada Kheira Sebbar ,&nbsp;Mohamed Labd Taha","doi":"10.1016/j.molstruc.2025.142800","DOIUrl":"10.1016/j.molstruc.2025.142800","url":null,"abstract":"<div><div>The search for effective anticancer agents is a major objective in medicinal chemistry. This study presents the design and synthesis of novel pyrazole hybrids linked to pyrimidine <em>via</em> a pyrane group. The synthesis involves cyclocondensation to obtain pyrazolopyranopyrimidine, followed by the substitution of chlorine at the C5 position of the pyrimidine ring. Structural confirmation by (¹H &amp; ¹³C)-NMR, DEPT-135, and X-ray diffraction verified the successful formation of <strong>1-11</strong>. These compounds were evaluated through <em>in silico</em> as potential anticancer agents against lung cancer. Network pharmacology analysis identified AKT1 as a key gene, with a high degree score (154), highlighting its central role in cellular signaling, proliferation, and regulation. Docking studies revealed that <strong>1, 3</strong>, and <strong>11</strong> have strong binding affinities and stable interactions identifying them as promising inhibitors of AKT1. Compound <strong>11</strong> showed the most favorable docking score with low-energy conformations (-7.63kcal/mol), compared to the standard drug Capivasertib (-7.46 kcal/mol). Molecular dynamics simulation of the most promising compound, <strong>11</strong>, showed remarkable binding affinity and a compact molecular conformation with AKT1 throughout the 100 ns simulation, highlighting its potential as a lead candidate for targeting AKT1. In addition, ADMET predictions indicate promising absorption profiles and low toxicity, although some derivatives present hepatotoxic and carcinogenic risks. It is crucial to emphasize, however, that these findings are derived from in silico analyses and need to be validated through additional <em>in vitro</em> experiments to confirm their therapeutic effectiveness.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142800"},"PeriodicalIF":4.0,"publicationDate":"2025-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170525","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel coumarin-based fluorescence turn-on probe for highly sensitive and selective detection of Hg2+ in water samples","authors":"Shao-Dan He ,&nbsp;Yong-Lang Liu ,&nbsp;Yu-Yan Ran ,&nbsp;Dan Mao ,&nbsp;Cheng-Li Mou ,&nbsp;Xiao-Ling Zuo ,&nbsp;Juan Zou ,&nbsp;Chong Wu","doi":"10.1016/j.molstruc.2025.142794","DOIUrl":"10.1016/j.molstruc.2025.142794","url":null,"abstract":"<div><div>Detecting mercury ions (Hg²⁺) is important due to their classification as highly toxic environmental contaminants, which present considerable threats to human health and can result in severe illnesses. Herein, a novel coumarin-based fluorescence probe <strong>CPT</strong> was designed and synthesized by employing α,β-unsaturated ethanoylcoumarin as the fluorophore and phenyl thiocarbonate as the recognition unit. The structure of <strong>CPT</strong> was comprehensively characterized by NMR, HRMS, and X-ray crystallography analysis. The single-crystal X-ray diffraction analysis revealed a 3D network formed by intermolecular π∙∙∙π stacking, C-H∙∙∙π, and hydrogen bonding interactions. The fluorescence intensity of probe <strong>CPT</strong> at 545 nm significantly enhanced following the interaction with Hg²⁺, owing to the deprotection of thiocarbonate via a specific Hg²⁺-triggered desulfurization reaction. In particular, the fluorescent probe <strong>CPT</strong> exhibited a fast response for Hg²⁺ (within 2 min) and was employed to quantitatively measure Hg²⁺ concentrations from 0 to 10.0 µM (LOD = 24.6 nM). Because of its high selectivity and sensitivity, the probe <strong>CPT</strong> has been utilized for detecting Hg²⁺ in real environmental water samples with excellent recovery.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142794"},"PeriodicalIF":4.0,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170523","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":"Spectroscopic, structural, theoretical, and molecular docking studies of Zn(II), Cu(II), and Ni(II) complexes incorporating a symmetrical N2O2 tetradentate Schiff base ligand","authors":"Hadi Kargar ,&nbsp;Maciej Kubicki ,&nbsp;Mehdi Fallah-Mehrjardi ,&nbsp;Fatemeh Abyar ,&nbsp;Khurram Shahzad Munawar ,&nbsp;Muhammad Ashfaq","doi":"10.1016/j.molstruc.2025.142797","DOIUrl":"10.1016/j.molstruc.2025.142797","url":null,"abstract":"<div><div>Three new Zn(II), Cu(II), and Ni(II) complexes were synthesized by reacting a symmetric ONNO tetradentate Schiff base ligand, <strong>H₂L:</strong> 4,4′-bis(bromo)-2,2′-[4,5-dimethyl-<em>o</em>-phenylenebis(nitrilomethylidyne)]diphenol, with the respective metal acetates. The ligand was characterized by elemental (CHN) analysis and various spectroscopic techniques (FT-IR, ¹H, and ¹³C NMR). Similarly, the metal complexes were analyzed <em>via</em> CHN and FT-IR methods. Crystallographic studies confirmed that the crystal structure of <strong>NiL</strong> has a slightly distorted square planar coordination geometry around the nickel center, chelated by a tetradentate (ONNO) Schiff base ligand. Steric interactions caused a larger angle between the coordination plane and one bromophenyl ring compared to the other. Supramolecular assembly was stabilized by hydrogen bonding and π-stacking interactions, which were further investigated through Hirshfeld surface analysis (HSA). The geometry of the synthesized complexes was optimized employing density functional theory (DFT) calculations performed with Gaussian 09. Subsequent computational studies utilized these optimized structures as input, with molecular interactions analyzed using AutoDock Vina. Molecular docking studies identified the lowest-energy binding sites of the complexes with DNA and bovine serum albumin (BSA), revealing key interactions at the active sites. Additionally, the frontier molecular orbitals—HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital)—of the optimized Ni(II), Cu(II), and Zn(II) complexes were examined and compared.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1342 ","pages":"Article 142797"},"PeriodicalIF":4.0,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170193","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}