Journal of Molecular Structure最新文献

Adamantane tethered pyrazole carboxamides as antibacterial candidates: Synthesis, structural analysis and computational studies 金刚烷系链吡唑羧胺作为抗菌候选物：合成、结构分析和计算研究

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2026-05-15 Epub Date: 2026-02-06 DOI: 10.1016/j.molstruc.2026.145598

Chandan Mallikarjuna , Udaya Kumar AH , Karthik Kumara , Pradeep M Uppar , Raghavendra Mylarappa , Neratur Krishnappagowda Lokanath , Kariyappa Ajay Kumar

{"title":"Adamantane tethered pyrazole carboxamides as antibacterial candidates: Synthesis, structural analysis and computational studies","authors":"Chandan Mallikarjuna , Udaya Kumar AH , Karthik Kumara , Pradeep M Uppar , Raghavendra Mylarappa , Neratur Krishnappagowda Lokanath , Kariyappa Ajay Kumar","doi":"10.1016/j.molstruc.2026.145598","DOIUrl":"10.1016/j.molstruc.2026.145598","url":null,"abstract":"<div><div>A new series of nine adamantane-based pyrazole carboxamides <strong>(5a-i)</strong> was synthesized via a concise two-step protocol, affording good yields (72–87%). The novelty of this work lies in the strategic integration of a rigid lipophilic adamantane core, a biologically versatile pyrazole ring, and a terminal carboxamide functionality within a single molecular framework to enhance antibacterial potential. Structural elucidation was achieved using <sup>1</sup>H NMR, <sup>13</sup>C NMR and ESI-MS, while the molecular and supramolecular architecture of compound <strong>5c</strong> was unambiguously established by single-crystal X-ray diffraction. Hirshfeld surface and energy-framework analyses revealed that dispersion forces, supported by hydrogen-bonding and halogen-mediated interactions, dominate crystal stabilization. Density functional theory (DFT) calculations showed excellent agreement with experimental geometry (bond-length correlation <em>R</em> = 0.9963) and a large HOMO-LUMO energy gap (5.35 eV), indicating high electronic stability. Molecular docking studies demonstrated strong binding affinity of <strong>5c</strong> toward antibacterial targets 1C1X and 3FY8 (−9.6 and −8.9 kcal mol⁻¹), outperforming ciprofloxacin. Antibacterial screening against <em>Staphylococcus aureus</em> and <em>Escherichia coli</em>using the agar well diffusion method revealed inhibition zones ranging from 12 to 22 mm, with compound <strong>5c</strong> exhibiting the highest activity (22 mm), comparable to ciprofloxacin. Overall, these results identify adamantane-pyrazole carboxamides, particularly <strong>5c</strong>, as promising scaffolds for further antibacterial development.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145598"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192444","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

High-performance optical thermometry based on fluorescence intensity ratio in a novel Bi9V2O18Cl:Yb3+/Er3+ up-conversion material 基于荧光强度比的新型Bi9V2O18Cl:Yb3+/Er3+上转换材料的高性能光学测温

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2026-05-15 Epub Date: 2026-02-04 DOI: 10.1016/j.molstruc.2026.145572

Weiguang Ran , Jiayi Geng , Ziyou Zhou , Shuo Zhang , Xiang Li , Jinglin Shen , Mingjun Song , Tingjiang Yan

{"title":"High-performance optical thermometry based on fluorescence intensity ratio in a novel Bi9V2O18Cl:Yb3+/Er3+ up-conversion material","authors":"Weiguang Ran , Jiayi Geng , Ziyou Zhou , Shuo Zhang , Xiang Li , Jinglin Shen , Mingjun Song , Tingjiang Yan","doi":"10.1016/j.molstruc.2026.145572","DOIUrl":"10.1016/j.molstruc.2026.145572","url":null,"abstract":"<div><div>Luminescence thermometry requires materials with high luminescent efficiency and reliable thermal response for high-precision non-contact temperature sensing. In this work, a series of novel Er<sup>3+</sup>/Yb<sup>3+</sup> doped Bi<sub>9</sub>V<sub>2</sub>O<sub>18</sub>Cl phosphors were successfully synthesized via a high-temperature solid-state reaction method. Under 980 nm excitation, the up-conversion luminescence behavior and energy transfer mechanisms of the Er<sup>3+</sup>/Yb<sup>3+</sup> co-doped system were investigated, with a focus on its optical thermometric performance in broad temperature range (80-500K). The Er<sup>3+</sup>-doped phosphor achieved a high relative thermal sensitivity (S<sub>r</sub>) of 17.04 % K<sup>-1</sup> at 80 K, while the Er<sup>3+</sup>/Yb<sup>3+</sup> co-doped sample exhibited a maximum S<sub>r</sub> of 12.7 % K<sup>-1</sup> at 80 K along with excellent thermal cycling stability. These results demonstrate that the Bi<sub>9</sub>V<sub>2</sub>O<sub>18</sub>Cl host effectively enhances luminescence efficiency and thermal response, making the doped phosphors promising for high-precision non-contact thermometry. The enhanced performance originates from the unique crystal and electronic structure of the host, and further improvements can be pursued through optimized co-doping strategies and host composition engineering.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145572"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192442","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

Design and synthesis of novel piperidine analogues as anti-colon cancer agents 新型哌啶类抗结肠癌药物的设计与合成

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2026-05-15 Epub Date: 2026-01-26 DOI: 10.1016/j.molstruc.2026.145472

CN Nalini , Poorna Basuri , N Ramalakshmi , S Arunkumar , S Dibenthiran , S Indrakumar , K Bhuvaneshwaran

{"title":"Design and synthesis of novel piperidine analogues as anti-colon cancer agents","authors":"CN Nalini , Poorna Basuri , N Ramalakshmi , S Arunkumar , S Dibenthiran , S Indrakumar , K Bhuvaneshwaran","doi":"10.1016/j.molstruc.2026.145472","DOIUrl":"10.1016/j.molstruc.2026.145472","url":null,"abstract":"<div><div>Aurora A kinase, a serine/threonine kinase that is overexpressed in various cancers, is a promising target for anticancer drugs. This study developed a robust ligand-based pharmacophore model using HypoGen to identify the key features of Aurora A kinase inhibition. The optimal hypothesis (Hypo-1), with one hydrogen bond acceptor, one hydrophobic aliphatic, and two aromatic ring features, showed excellent statistical validation (correlation coefficient = 0.94, RMSD = 1.30, cost difference = 58 bits). Model validation with known inhibitors yielded high enrichment (GH score = 0.65), confirming its reliability. A comparative model integrating HypoGen and GLIDE docking scores was constructed using multiple linear regression (r² = 0.843), enhancing predictive accuracy. A virtual library of 10,000 compounds was constructed using fragment- and knowledge-based design principles, incorporating pharmacophore-aligned scaffolds. PASS prediction prioritized molecules with a high probability of activity against colorectal cancer (Pa > 0.5). Based on these criteria, 29 hits bearing aminopyrimidine-substituted piperidine-4-ones were synthesized and characterized using IR, ¹H<img>NMR, ¹³C<img>NMR, mass spectrometry, and elemental analysis. The synthesized compounds were screened in vitro against HCT-15 colorectal cancer cells. Notably, compounds 21A and 25A exhibited potent antiproliferative activity, with IC₅₀ values of 0.01 μM. Structure–activity relationship analysis revealed that electronegative substituents, such as –F, –Cl, and –NO₂, on aromatic rings significantly enhanced the anticancer activity. This study established a rational strategy combining pharmacophore modeling, PASS prediction, and synthetic validation to develop selective Aurora A kinase inhibitors with potential therapeutic relevance in colorectal cancer.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145472"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192452","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

Solvation shell collapse and molecular asymmetry dictate polymorph selection in citric acid 溶剂化、壳坍塌和分子不对称决定了柠檬酸的多晶型选择

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2026-05-15 Epub Date: 2026-02-05 DOI: 10.1016/j.molstruc.2026.145592

Estevão Genito João Macaringue , Tiantian Tao , Yujiang Xie , Weiwei Tang , Junbo Gong

{"title":"Solvation shell collapse and molecular asymmetry dictate polymorph selection in citric acid","authors":"Estevão Genito João Macaringue , Tiantian Tao , Yujiang Xie , Weiwei Tang , Junbo Gong","doi":"10.1016/j.molstruc.2026.145592","DOIUrl":"10.1016/j.molstruc.2026.145592","url":null,"abstract":"<div><div>Control over polymorph selection is critical in materials science, yet the molecular mechanisms governing the nucleation of specific crystal forms from solution remain elusive. Citric acid (CA) presents a compelling case of non-classical nucleation where the metastable anhydrous phase dominates outcomes even under conditions thermodynamically favoring the stable monohydrate, violating Ostwald’s rule of stages. Herein, we combine variable-temperature multi-nuclear NMR (<sup>1</sup>H, <sup>13</sup>C), FTIR spectroscopy, and molecular dynamics (MD) simulations to elucidate how site–specific molecular asymmetry dictates this selection. We demonstrate that in dilute solutions, ionization of the terminal carboxyl groups prevents the formation of the cooperative water networks required for the monohydrate lattice, kinetically favoring anhydrous nucleation. As concentration approaches saturation, the system undergoes a solvation shell collapse, shifting toward a neutral, central-mediated self-association regime that generates dense, super-shielded cluster cores. Crucially, we reveal that this specific neutrality enables the terminal carboxyl arms to act as dominant hydration interfaces, capturing the solvent necessary for monohydrate nucleation within incipient clusters. However, this hydration mechanism is thermally fragile: experimental pH profiling and site-specific chemical shift sensitivity analysis (Δδ) demonstrate that elevated temperatures cause reionization by introducing charged defects that destabilize the monohydrate pathway and kinetically limit the system back to anhydrous motif. These findings provide a unified molecular mechanism linking solution speciation with macroscopic phase selection, proposing a framework for site-specific responsiveness that may serve as a model for controlling polymorphism in other complex organic acids through the exploitation of intrinsic molecular asymmetry.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145592"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192490","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 phenothiazine–5–oxide–based dual–state emitters and their applications in trace water detection, visualization of latent fingerprints, anti–counterfeiting ink and dual–state acid triggered molecular switching 基于吩噻嗪- 5 -氧化物的双态发射器的合成及其在痕量水检测、潜在指纹可视化、防伪油墨和双态酸触发分子开关中的应用

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2026-05-15 Epub Date: 2026-01-23 DOI: 10.1016/j.molstruc.2026.145463

Gunjan, Marilyn Daisy Milton

{"title":"Synthesis of phenothiazine–5–oxide–based dual–state emitters and their applications in trace water detection, visualization of latent fingerprints, anti–counterfeiting ink and dual–state acid triggered molecular switching","authors":"Gunjan, Marilyn Daisy Milton","doi":"10.1016/j.molstruc.2026.145463","DOIUrl":"10.1016/j.molstruc.2026.145463","url":null,"abstract":"<div><div>Phenothiazine–<em>5</em>–oxide–based luminogens with pendant <em>4</em>–acetylphenyl groups at the <em>3</em>– and <em>7</em>– positions of phenothiazine core were synthesized. The properties of these A–π–D–π–A type push–pull derivatives of phenothiazine-<em>5</em>-oxide were fine–tuned by altering the substituents at the <em>N–10</em> position. The intramolecular charge transfer (ICT) in these dual–state emissive (DSE) compounds led to positive solvatochromism, Stokes shift of upto 100 nm in DMSO and high molar absorptivity (ε) of 64200 mol<sup>–1</sup> dm<sup>3</sup> cm<sup>–1</sup> which is greater than the widely used Avobenzone UV–A protective agent. Insights into the crystal structure revealed bent conformations with variable dihedral angles accounting for DSE behavior. These compounds displayed “ON–OFF–ON” molecular switching behavior towards trifluoroacetic acid (TFA) in both solution and the solid–state. Fluorescence titrations revealed low detection limits of 0.62 ppm and 0.95 ppm for nitric acid and TFA, respectively. A “turn–on” response towards moisture led to low moisture detection limit of 0.06% v/v in THF. Additionally, probe-coated paper strips functioned as portable acid sensors, while high solid–state fluorescence emission enabled applications such as, anti–counterfeiting writing and visualization of latent fingerprints (LFPs). Reversible acid–base-induced fluorescence switching also facilitated the construction of IMPLICATION molecular logic gate operation highlighting their multifunctional potential.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145463"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191438","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

Cyclodextrins-digitonin inclusion complexes: Synthesis, characterization, and thermal stability for enhanced encapsulation performance 环糊精-洋地黄苷包合物：合成、表征和增强包封性能的热稳定性

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2026-05-15 Epub Date: 2026-02-10 DOI: 10.1016/j.molstruc.2026.145624

Bashar Aljawrneh , Khaled Shawakfeh , Heba Haddad , Nathir Al-Rawashdeh , Lona Shawakfeh

{"title":"Cyclodextrins-digitonin inclusion complexes: Synthesis, characterization, and thermal stability for enhanced encapsulation performance","authors":"Bashar Aljawrneh , Khaled Shawakfeh , Heba Haddad , Nathir Al-Rawashdeh , Lona Shawakfeh","doi":"10.1016/j.molstruc.2026.145624","DOIUrl":"10.1016/j.molstruc.2026.145624","url":null,"abstract":"<div><div>Inclusion complexes of Cyclodextrins-Digitonin (CDs-DIG) were synthesized using the co-precipitation method. Scanning electron microscopy (SEM) revealed that the β-CD/DIG and γ-CD/DIG complexes exhibited more pronounced morphological disruption compered to α-CD/DIG, consistent with stronger host-guest interaction inferred from complementary analyses. X-ray diffraction (XRD) illustrated the formation of host-guest complexes. Fourier-transform infrared spectroscopy (FT-IR) verified successful encapsulation and preservation of their distinct functional groups. Thermogravimetric analysis (TGA) indicated an enhancement in the thermal stability of DIG upon complexation with all CDs types. A notable chemical shifts changes in both H-3 and H-5 of the β-CD were observed via ¹H<img>NMR, suggesting their strong affinity for DIG molecules. Phase solubility analysis indicated that β-CD and γ-CD exhibited non-linear profiles, supporting the existence of inclusion complex formation. Furthermore, Job’s plot supported inclusion complex formation, with β-CD/DIG demonstrating the most favorable host-guest among the studies complexes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145624"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192409","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

Facile synthesis, luminescent property and potential applications of trivalent europium complex nanocrystals 三价铕复合纳米晶体的简单合成、发光性能及潜在应用

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2026-05-15 Epub Date: 2026-02-04 DOI: 10.1016/j.molstruc.2026.145581

Ruiyan Dai , Xiaxia Zhang , Dongnan Tu, Jie Li, Yu Wang, Chuanlang Zhan

{"title":"Facile synthesis, luminescent property and potential applications of trivalent europium complex nanocrystals","authors":"Ruiyan Dai , Xiaxia Zhang , Dongnan Tu, Jie Li, Yu Wang, Chuanlang Zhan","doi":"10.1016/j.molstruc.2026.145581","DOIUrl":"10.1016/j.molstruc.2026.145581","url":null,"abstract":"<div><div>Although lanthanide complexes have a special luminous characteristic, they are quenched by environmental oscillators. Here, we describe a simple synthesis of Eu(III) complex nanocrystals (NCs) using the reverse-micelle approach. In comparison to the corresponding complex solutions in dichloromethane (DCM), a suitable solvent for the complexes, all five Eu(III) complexes exhibit noticeably higher photoluminescence quantum yields (14.0%–16.6% <em>vs.</em> 2.0%–4.0%) when their NC solutions are prepared in nonpolar solvents. The enhanced emission originates from a substantial reduction in the non-radiative rate constant (<em>k</em><sub>nr</sub>) which consequently increases the ratio of the radiative rate constant (<em>k</em><sub>r</sub>) to <em>k</em><sub>nr</sub> e.g. <em>k</em><sub>r</sub>/<em>k</em><sub>nr</sub>. Upon transitioning from the DCM solution to the aggregated NCs, additional inter-complex relaxation pathways are introduced, leading to a decrease in the exciton binding energy (<em>E</em><sub>b</sub>). Our results verify the simplicity of the synthesis and highlight the characteristic features of the Eu(III) complex NCs. Leveraging their enhanced emission, we further demonstrate their potential in fingerprint visualization on smooth substrates.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145581"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192493","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, structural characterization, and biological evaluation of novel isoquinoline-quinoline and indole-quinoline hybrid compounds 新型异喹啉-喹啉和吲哚-喹啉杂化化合物的合成、结构表征和生物学评价

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2026-05-15 Epub Date: 2026-02-02 DOI: 10.1016/j.molstruc.2026.145570

Ulugbek A. Kurbоnоv , Sherzod N. Zhurakulov , Nilufar Z. Mamadalieva , Doriana Triggiani , Gokhan Zengin , Valentina I. Vinogradova , Abduakhad A. Kodirov , Adriano Mollica , Eleonora Procino , ТursunaliS. Kholikov

{"title":"Synthesis, structural characterization, and biological evaluation of novel isoquinoline-quinoline and indole-quinoline hybrid compounds","authors":"Ulugbek A. Kurbоnоv , Sherzod N. Zhurakulov , Nilufar Z. Mamadalieva , Doriana Triggiani , Gokhan Zengin , Valentina I. Vinogradova , Abduakhad A. Kodirov , Adriano Mollica , Eleonora Procino , ТursunaliS. Kholikov","doi":"10.1016/j.molstruc.2026.145570","DOIUrl":"10.1016/j.molstruc.2026.145570","url":null,"abstract":"<div><div>A series of novel bimolecular hybrid compounds containing isoquinoline-quinoline and indole-quinoline fragments were synthesized using a two-stage Pictet–Spengler reaction. Starting from 2‑chloro‑8-methyl-3-formylquinoline, 3,4-dimethoxyphenylethylamine, and tryptamine, intermediates were obtained via imine formation, reduction, and cyclization steps. The structures of all compounds were confirmed by IR, mass spectrometry, and detailed 1D and 2D NMR analyses. Antioxidant evaluations revealed compound <strong>11</strong> as the most active in DPPH (16.51 mg TE/g), CUPRAC (125.39 mg TE/g), and FRAP (14.89 mg TE/g) assays, while compound <strong>8</strong> showed the highest ABTS (141.03 mg TE/g) and metal chelation activity (22.99 mg EDTAE/g). The highest total antioxidant capacity was recorded for compound <strong>7</strong> in the phosphomolybdenum (PBD) assay, with a value of 471.41 ± 12.73 mg TE/g. Enzyme inhibition studies showed compound <strong>7</strong> to be the strongest AChE (2.85 mg GALAE/g) and BChE (6.38 mg GALAE/g) inhibitor, while compound <strong>11</strong> was the most potent against tyrosinase (67.95 mg KAE/g) and amylase (1.11 mmol ACAE/g). Cytotoxicity assessments on HeLa cells revealed that compounds <strong>6</strong> and <strong>10</strong> caused >90% reduction in viability at 200 µM, with compound <strong>1</strong> exhibiting the lowest IC₅₀ (43.06 ± 4.88 µM). Molecular modelling also confirmed that compound <strong>7</strong> showed the strongest binding to AChE and BChE, while compound <strong>11</strong> was most active against amylase and tyrosinase. These findings highlight several promising lead compounds for further pharmacological development.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145570"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192498","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

Ruthenium (II)-arene complexes with N,N-donor ligands containing pharmacophore groups: Evaluation of anticancer, antibacterial, and catalytic properties 钌(II)-芳烃配合物与含有药效团的N，N供体配体：抗癌，抗菌和催化性能的评价

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2026-05-15 Epub Date: 2026-02-07 DOI: 10.1016/j.molstruc.2026.145600

Venugopalsamy J. Tamilpriyai , Premnath Dhanaraj , Rajagopal Swaathy , Savarimuthu Philip Anthony , Dohyun Moon , Vedichi Madhu

{"title":"Ruthenium (II)-arene complexes with N,N-donor ligands containing pharmacophore groups: Evaluation of anticancer, antibacterial, and catalytic properties","authors":"Venugopalsamy J. Tamilpriyai , Premnath Dhanaraj , Rajagopal Swaathy , Savarimuthu Philip Anthony , Dohyun Moon , Vedichi Madhu","doi":"10.1016/j.molstruc.2026.145600","DOIUrl":"10.1016/j.molstruc.2026.145600","url":null,"abstract":"<div><div>Arene ruthenium(II) complexes , <strong>L1-Ru, L2-Ru</strong>, and <strong>L3-Ru</strong> were synthesized using N,N-donor ligands with pharmacophore functionalities such as morpholine, piperazine, and piperidine and evaluated their biological (anticancer and antibacterial) and catalytic properties. <strong>L1-Ru, L2-Ru</strong>, and <strong>L3-Ru</strong> complexes were structurally characterized using FT-IR, NMR, mass spectrometry, and single crystal X-ray crystallography. Solid-state structural analysis revealed the formation of typical \"three-leg piano-stool\" coordination geometry. The heterocyclic ring variation in the ligand significantly influenced on the molecular packing and supramolecular interactions. In-vitro studies against HeLa cells indicated strong anti-leukemic activity for <strong>L2-Ru</strong> and <strong>L3-Ru</strong>, with IC<sub>50</sub> values of 0.805 μM and 10.897 μM, respectively. Antibacterial tests against both gram-positive and gram-negative bacterial strains indicated that <strong>L3-Ru</strong> performed better than the other complexes. In catalytic studies, <strong>L3-Ru</strong> complex displayed superior efficiency in the hydrogenation of nitroaromatics into aniline using sodium borohydride. Thus, the present work explored the structure-activity relationships of Ru(II)-arene complexes in biological and catalytic properties.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145600"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192704","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

Design of a novel uranyl(VI) β-diketone complex: Structural characterization, Hirshfeld surface analysis, electrochemical behavior and antibacterial evaluation 新型铀酰(VI) β-二酮配合物的设计：结构表征、Hirshfeld表面分析、电化学行为和抗菌评价

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2026-05-15 Epub Date: 2026-02-01 DOI: 10.1016/j.molstruc.2026.145546

Sabrina BENDIA , Kamel OUARI , Wafa BENABID , Riadh BOURZAMI , Moufida MERZOUGUI , Souad DEKAR

{"title":"Design of a novel uranyl(VI) β-diketone complex: Structural characterization, Hirshfeld surface analysis, electrochemical behavior and antibacterial evaluation","authors":"Sabrina BENDIA , Kamel OUARI , Wafa BENABID , Riadh BOURZAMI , Moufida MERZOUGUI , Souad DEKAR","doi":"10.1016/j.molstruc.2026.145546","DOIUrl":"10.1016/j.molstruc.2026.145546","url":null,"abstract":"<div><div>A new uranyl β-diketone complex, LUO₂, has been successfully synthesized by reacting UO₂(OAc)₂·2H₂O with two equivalents of 1,7,7-trimethyl-3-(naphthalen-2-ylcarbonyl)bicyclo[2.2.1]heptan-2-one in methanol. The complex was characterized using UV-Vis and FT-IR spectroscopy. Upon dissolution in methanol and standing for several days, single crystals of LUO₂ were successfully obtained. In these crystals, one methanol molecule bridges two uranyl complex units through coordination, while a second methanol molecule remains uncoordinated within the crystal lattice. The LUO₂ complex adopts a pentagonal bipyramidal geometry, with the two β-diketone molecules and one methanol moiety linked together via an oxygen bridge. π–π stacking interactions, along with hydrogen bonding, lead to the formation of a three-dimensional supramolecular architecture. The electronic absorption spectrum of LUO₂ has been recorded and thoroughly analyzed. Electrochemical studies using cyclic voltammetry revealed quasi-reversible <strong>U(VI)</strong> to <strong>U(V)</strong> reduction at Epc = <strong>-1.12 V</strong>. The uranyl complex exhibited antibacterial activity against all tested strains, including two Gram-positive (<em>Staphylococcus aureus</em> and <em>Streptococcus pyogenes</em>) and three Gram-negative bacteria (<em>Escherichia coli, Klebsiella pneumoniae,</em> and <em>Pseudomonas aeruginosa</em>).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145546"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191435","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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