Pub Date : 2026-05-15Epub Date: 2026-01-24DOI: 10.1016/j.molstruc.2026.145462
Baojie Liu , Jin Wang , Hongguo Hao , Yaoyao Wang , Hui Yan , Jingjing Jiang , Yunwu Li , Suna Wang
Based on one viologen carboxylate ligand 1,1’-bis(3-carboxylatobenzyl)-4,4’-bipyridinium) dichloride ([H2Cpzbpy]Cl2), three viologen-based coordination polymers were successfully synthesized by introducing three highly symmetric rigid carboxylate ligands. These polymers not only exhibit distinct structural characteristics but also demonstrate certain correlations in photochromic efficiency and photocatalytic oxidation of sulfides to sulfoxides. Specifically, CdCP-1 and CdCP-2 achieved 99 % yield and selectivity for sulfoxide production, demonstrating excellent scalability across multiple substrates. Furthermore, leveraging their outstanding reversible photochromic properties, these compounds were applied to information encryption and QR codes anti-counterfeiting.
{"title":"Multifunctional Cd(II)-Viologen-Sensitized coordination polymers synthesized via carboxylic acid regulation: photochromism and selective photocatalytic sulfoxidation","authors":"Baojie Liu , Jin Wang , Hongguo Hao , Yaoyao Wang , Hui Yan , Jingjing Jiang , Yunwu Li , Suna Wang","doi":"10.1016/j.molstruc.2026.145462","DOIUrl":"10.1016/j.molstruc.2026.145462","url":null,"abstract":"<div><div>Based on one viologen carboxylate ligand 1,1’-bis(3-carboxylatobenzyl)-4,4’-bipyridinium) dichloride ([H<sub>2</sub>Cpzbpy]Cl<sub>2</sub>), three viologen-based coordination polymers were successfully synthesized by introducing three highly symmetric rigid carboxylate ligands. These polymers not only exhibit distinct structural characteristics but also demonstrate certain correlations in photochromic efficiency and photocatalytic oxidation of sulfides to sulfoxides. Specifically, <strong>CdCP-1</strong> and <strong>CdCP-2</strong> achieved 99 % yield and selectivity for sulfoxide production, demonstrating excellent scalability across multiple substrates. Furthermore, leveraging their outstanding reversible photochromic properties, these compounds were applied to information encryption and QR codes anti-counterfeiting.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145462"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192544","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}
Alzheimer's disease (AD) is among the most prevalent forms of dementia worldwide and poses a substantial burden to the healthcare system. Currently available medications merely decelerate the progression of the disease and provide no effective prevention. The recognition of multiple targets associated with this disease has established it as a multifactorial neurodegenerative disease, necessitating innovative multifunctional agents for its management and potentially explaining the ineffectiveness of existing single-target drugs. In the current study, we have designed and synthesized a series of O-propargylated propargylamine derivatives for the development of potent acetylcholinesterase (AChE) and monoamine oxidase-B (MAO-B) inhibitors. All the synthesised compounds were tested against cholinesterases (ChEs) and monoamine oxidase (MAO) enzymes to evaluate IC50 values. In the series, VS-8 and VS-18 were identified as potent leads, displaying IC50 values in the lower/submicromolar range against AChE (VS-8: 1.60 µM, VS-18: 1.87 µM) and MAO-B (VS-8: 3.31 µM, VS-18: 0.19 µM). Additionally, the lead molecules displayed good neuroprotection against SH-SY5Y cells without exhibiting cytotoxicity even at 25 µM. In amyloid-β (Aβ)-induced neurotoxicity in the SH-SY5Y cells, VS-8 and VS-18 showed remarkable neuroprotection. In reactive oxygen species (ROS) inhibition studies, VS-8 displayed moderate inhibition of the ROS levels. In AChE reversibility and kinetic studies, both the lead compounds were found to be reversible in nature and displayed non-competitive inhibition. Furthermore, in molecular modelling studies, both compounds displayed good binding interactions and orientations at the active site of enzymes, and were found to be thermodynamically stable within the active sites of proteins for a simulation duration of 100 ns.
{"title":"Synthesis and evaluation of O-propargyl containing propargylamine derivatives as multipotent ligands for the treatment of Alzheimer’s disease","authors":"Vinay Kumar , Kailash Jangid , Bharti Devi , Jayapriya Mishra , Naveen Kumar , Jasvinder Singh Bhatti , Rakesh Kumar , Vinod Kumar","doi":"10.1016/j.molstruc.2026.145583","DOIUrl":"10.1016/j.molstruc.2026.145583","url":null,"abstract":"<div><div>Alzheimer's disease (AD) is among the most prevalent forms of dementia worldwide and poses a substantial burden to the healthcare system. Currently available medications merely decelerate the progression of the disease and provide no effective prevention. The recognition of multiple targets associated with this disease has established it as a multifactorial neurodegenerative disease, necessitating innovative multifunctional agents for its management and potentially explaining the ineffectiveness of existing single-target drugs. In the current study, we have designed and synthesized a series of <em>O</em>-propargylated propargylamine derivatives for the development of potent acetylcholinesterase (AChE) and monoamine oxidase-B (MAO-B) inhibitors. All the synthesised compounds were tested against cholinesterases (ChEs) and monoamine oxidase (MAO) enzymes to evaluate IC<sub>50</sub> values. In the series, <strong>VS-8</strong> and <strong>VS-18</strong> were identified as potent leads, displaying IC<sub>50</sub> values in the lower/submicromolar range against AChE (<strong>VS-8:</strong> 1.60 µM<strong>, VS-18:</strong> 1.87 µM) and MAO-B (<strong>VS-8:</strong> 3.31 µM, <strong>VS-18:</strong> 0.19 µM). Additionally, the lead molecules displayed good neuroprotection against SH-SY5Y cells without exhibiting cytotoxicity even at 25 µM. In amyloid-β (Aβ)-induced neurotoxicity in the SH-SY5Y cells, <strong>VS-8</strong> and <strong>VS-18</strong> showed remarkable neuroprotection. In reactive oxygen species (ROS) inhibition studies, <strong>VS-8</strong> displayed moderate inhibition of the ROS levels. In AChE reversibility and kinetic studies, both the lead compounds were found to be reversible in nature and displayed non-competitive inhibition. Furthermore, in molecular modelling studies, both compounds displayed good binding interactions and orientations at the active site of enzymes, and were found to be thermodynamically stable within the active sites of proteins for a simulation duration of 100 ns.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145583"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192668","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}
Pub Date : 2026-05-15Epub Date: 2026-02-04DOI: 10.1016/j.molstruc.2026.145585
Fengxia Zou , Longlong Yan , Binghang Du , Wensu Chen , Hao Xu , Tao Shen , Pengpeng Yang , Hanjie Ying
Temozolomide (TMZ), a first-line chemotherapeutic for glioblastoma multiforme, exhibits high oral bioavailability but suffers from a short plasma half-life due to pH-dependent chemical instability, which limits its therapeutic efficacy. This study developed two novel cocrystals—cocrystal solvate TMZ-FEA·ACN (1:1:1) and cocrystal hydrate TMZ-FEA·H₂O (1:1:1)—using ferulic acid (FEA) as cocrystal coformer (CCF). Synthesized via solution method, both cocrystals were systematically characterized by SCXRD/PXRD, FT-IR, NMR, DVS, TG-DSC, and solubility testing. Molecular electrostatic potential (MESP) and Hirshfeld surface analyses revealed TMZ-FEA·ACN's intermolecular contacts dominated by H⋯H interactions, with structural flexibility enabling its subsequent transformation. The cocrystal hydrate TMZ-FEA·H₂O demonstrated significantly enhanced solubility (16.57 mg/mL at pH 6.8, 3.89-fold higher than API) and improved physical stability. Notably, TMZ-FEA·ACN underwent complete solvate transformation to the thermodynamically stable cocrystal hydrate TMZ-FEA·H₂O under elevated humidity (>30% RH) and physiological pH (1.2/6.8), maintaining structural integrity through a dual solvent-free restructuring pathway combining humidity-induced solid-state transformation (SST) and, (SMT). Molecular dynamics (MD) simulations confirmed stronger hydration affinity for TMZ-FEA compared to acetonitrile, validating the thermodynamic preference for the hydrate. This cocrystal engineering strategy provides a comprehensive solution for enhancing TMZ's pharmaceutical performance and industrial implementation.
{"title":"Dual-pathway solvate transformation: synthesis of a more stable temozolomide-ferulic acid cocrystal hydrate","authors":"Fengxia Zou , Longlong Yan , Binghang Du , Wensu Chen , Hao Xu , Tao Shen , Pengpeng Yang , Hanjie Ying","doi":"10.1016/j.molstruc.2026.145585","DOIUrl":"10.1016/j.molstruc.2026.145585","url":null,"abstract":"<div><div>Temozolomide (TMZ), a first-line chemotherapeutic for glioblastoma multiforme, exhibits high oral bioavailability but suffers from a short plasma half-life due to pH-dependent chemical instability, which limits its therapeutic efficacy. This study developed two novel cocrystals—cocrystal solvate TMZ-FEA·ACN (1:1:1) and cocrystal hydrate TMZ-FEA·H₂O (1:1:1)—using ferulic acid (FEA) as cocrystal coformer (CCF). Synthesized via solution method, both cocrystals were systematically characterized by SCXRD/PXRD, FT-IR, NMR, DVS, TG-DSC, and solubility testing. Molecular electrostatic potential (MESP) and Hirshfeld surface analyses revealed TMZ-FEA·ACN's intermolecular contacts dominated by H⋯H interactions, with structural flexibility enabling its subsequent transformation. The cocrystal hydrate TMZ-FEA·H₂O demonstrated significantly enhanced solubility (16.57 mg/mL at pH 6.8, 3.89-fold higher than API) and improved physical stability. Notably, TMZ-FEA·ACN underwent complete solvate transformation to the thermodynamically stable cocrystal hydrate TMZ-FEA·H₂O under elevated humidity (>30% RH) and physiological pH (1.2/6.8), maintaining structural integrity through a dual solvent-free restructuring pathway combining humidity-induced solid-state transformation (SST) and, (SMT). Molecular dynamics (MD) simulations confirmed stronger hydration affinity for TMZ-FEA compared to acetonitrile, validating the thermodynamic preference for the hydrate. This cocrystal engineering strategy provides a comprehensive solution for enhancing TMZ's pharmaceutical performance and industrial implementation.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145585"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192703","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}
Pub Date : 2026-05-15Epub Date: 2026-02-02DOI: 10.1016/j.molstruc.2026.145549
Sharada T , Chethan B․ S․ , Manjunatha K․ , Pramodh B , Bhuvan Kulkarni , Harisha P , Shweta G M , Niranjana S․ V․ , Lokanath N․ K․ , Sundaresha M․ P․ , Sunil K
Oxadiazole derivatives are well known for their structural versatility and broad spectrum of biological applications. In the present study, a newly designed oxadiazole compound was synthesized and subjected to detailed structural, computational, and in silico biological evaluation. The structural identity of the compound was confirmed through spectroscopic and crystallographic analyses, while intermolecular interactions were further examined using Hirshfeld surface mapping. To explore the electronic structure, density functional theory (DFT) calculations were performed at the B3LYP/6–311G(d,p) level. The compound exhibited a relatively narrow HOMO–LUMO energy gap, reflecting high chemical softness, enhanced charge-transfer potential, and favorable electronic reactivity, properties often associated with promising biological activity. The in silico studies performed against the 5F19 protein revealed a good binding score of -9.7 kcal/mol. In addition, ADMET predictions revealed good gastrointestinal absorption, favorable oral bioavailability, moderate distribution, and acceptable metabolic stability. The compound was predicted to be non-mutagenic, with manageable safety risks, though hepatotoxicity and hERG-II inhibition alerts were noted. Collectively, the computational and pharmacokinetic findings suggest that the synthesized oxadiazole derivative possesses drug-like properties and potential biological relevance, thereby supporting further experimental validation and application in drug discovery.
{"title":"Synthesis, crystal structure, DFT, and drug-likeness evaluation of an oxadiazole-based compound with biological potential","authors":"Sharada T , Chethan B․ S․ , Manjunatha K․ , Pramodh B , Bhuvan Kulkarni , Harisha P , Shweta G M , Niranjana S․ V․ , Lokanath N․ K․ , Sundaresha M․ P․ , Sunil K","doi":"10.1016/j.molstruc.2026.145549","DOIUrl":"10.1016/j.molstruc.2026.145549","url":null,"abstract":"<div><div>Oxadiazole derivatives are well known for their structural versatility and broad spectrum of biological applications. In the present study, a newly designed oxadiazole compound was synthesized and subjected to detailed structural, computational, and in silico biological evaluation. The structural identity of the compound was confirmed through spectroscopic and crystallographic analyses, while intermolecular interactions were further examined using Hirshfeld surface mapping. To explore the electronic structure, density functional theory (DFT) calculations were performed at the B3LYP/6–311G(d,p) level. The compound exhibited a relatively narrow HOMO–LUMO energy gap, reflecting high chemical softness, enhanced charge-transfer potential, and favorable electronic reactivity, properties often associated with promising biological activity. The in silico studies performed against the 5F19 protein revealed a good binding score of -9.7 kcal/mol. In addition, ADMET predictions revealed good gastrointestinal absorption, favorable oral bioavailability, moderate distribution, and acceptable metabolic stability. The compound was predicted to be non-mutagenic, with manageable safety risks, though hepatotoxicity and hERG-II inhibition alerts were noted. Collectively, the computational and pharmacokinetic findings suggest that the synthesized oxadiazole derivative possesses drug-like properties and potential biological relevance, thereby supporting further experimental validation and application in drug discovery.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145549"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192706","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}
Pub Date : 2026-05-15Epub Date: 2026-02-03DOI: 10.1016/j.molstruc.2026.145552
Sowmiya Ganesan, Angappan Sheela
This study focuses on the synthesis of five Zinc (II) complexes based on thiosemicarbazone ligands obtained from thiosemicarbazide with different aldehydes such as 2-aminonicotinaldehyde, 5-nitro-2-furaldehyde, 3-ethoxysalicylaldehyde, 3,5-dibromosalicylaldehyde, and 3,5-dichlorosalicylaldehyde. The azomethine ligands (L1-L5) and the corresponding complexes (ZnL1-ZnL5) are characterized by NMR, FTIR, UV–Visible, and mass spectral techniques. The complexes are evaluated for their DNA binding efficacy, cytotoxic potential, and apoptosis, specifically targeting lung cancer cells (A549). The structure and electron density characteristics of the complexes have been investigated through computational studies, including Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT). Additionally, the binding energies are calculated based on the docking efficiency of the metal complexes with DNA, as determined through a molecular docking study. Further, UV–Visible and Fluorescence techniques are used to assess the interaction ability of the metal complexes with CT-DNA. The quenching constant (KSV) of ZnL3 (36.06 × 104 M−1) indicates a greater number of binding sites than the others. The complexes exhibit hypochromic shifts, suggesting an intercalative mode of binding, as confirmed by UV absorption titration and their binding constant are determined. ZnL5 complex shows relatively higher binding constant (Kb=16.23 × 104 M−1) and shows hypochromic shift. In the ethidium bromide displacement assay, the incremental addition of complexes decreased the fluorescence intensity of CT-DNA in a dose-dependent manner. The cleaving ability of the ligands and complexes against the pBR322 plasmid is monitored through the gel electrophoretic technique. Additionally, the anticancer efficacy and the induction of apoptosis in cancer cells are studied. In the apoptosis studies, mitochondrial localization was observed using Mito Tracker red and green dyes. High Pearson's correlation values (0.71–0.77) are observed due to improved cellular colocalizations. From the results, it has been observed that ZnL5 exhibits the lowest IC50 value (IC50 = 24.39 µg/mL), indicating greater anticancer efficacy against A549 cancer cells compared to other complexes.
{"title":"Zinc complexes as synthetic nucleases triggering apoptosis and necrosis against lung cancer cells","authors":"Sowmiya Ganesan, Angappan Sheela","doi":"10.1016/j.molstruc.2026.145552","DOIUrl":"10.1016/j.molstruc.2026.145552","url":null,"abstract":"<div><div>This study focuses on the synthesis of five Zinc (II) complexes based on thiosemicarbazone ligands obtained from thiosemicarbazide with different aldehydes such as 2-aminonicotinaldehyde, 5-nitro-2-furaldehyde, 3-ethoxysalicylaldehyde, 3,5-dibromosalicylaldehyde, and 3,5-dichlorosalicylaldehyde. The azomethine ligands (L1-L5) and the corresponding complexes (ZnL1-ZnL5) are characterized by NMR, FTIR, UV–Visible, and mass spectral techniques. The complexes are evaluated for their DNA binding efficacy, cytotoxic potential, and apoptosis, specifically targeting lung cancer cells (A549). The structure and electron density characteristics of the complexes have been investigated through computational studies, including Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT). Additionally, the binding energies are calculated based on the docking efficiency of the metal complexes with DNA, as determined through a molecular docking study. Further, UV–Visible and Fluorescence techniques are used to assess the interaction ability of the metal complexes with CT-DNA. The quenching constant (K<sub>SV</sub>) of ZnL3 (36.06 × 10<sup>4</sup> M<sup>−1</sup>) indicates a greater number of binding sites than the others. The complexes exhibit hypochromic shifts, suggesting an intercalative mode of binding, as confirmed by UV absorption titration and their binding constant are determined. ZnL5 complex shows relatively higher binding constant (K<sub>b</sub>=16.23 × 10<sup>4</sup> M<sup>−1</sup>) and shows hypochromic shift. In the ethidium bromide displacement assay, the incremental addition of complexes decreased the fluorescence intensity of CT-DNA in a dose-dependent manner. The cleaving ability of the ligands and complexes against the pBR322 plasmid is monitored through the gel electrophoretic technique. Additionally, the anticancer efficacy and the induction of apoptosis in cancer cells are studied. In the apoptosis studies, mitochondrial localization was observed using Mito Tracker red and green dyes. High Pearson's correlation values (0.71–0.77) are observed due to improved cellular colocalizations. From the results, it has been observed that ZnL5 exhibits the lowest IC<sub>50</sub> value (IC<sub>50</sub> = 24.39 µg/mL), indicating greater anticancer efficacy against A549 cancer cells compared to other complexes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145552"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191433","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}
Pub Date : 2026-05-15Epub Date: 2026-02-04DOI: 10.1016/j.molstruc.2026.145588
Rezan Huseen Hama salih , Farouq Emam Hawaiz
In this study, a new set of bromobenzoyl-substituted azo-benzofurans was prepared and fully characterized by mass spectrometry, FT-IR, and 1H/ 13C NMR. The molecular structures were validated on the basis of spectroscopic characteristics of azo and benzofuran moieties. In vitro antibacterial activity of the compounds obtained was tested against Escherichia coli(Gram -negative) and Staphylococcus aureus (Gram -positive). It was found that some compounds displayed moderate to strong antibacterial activity with compound 2e being the most potent compound and displaying an inhibition zone of 19 mm against both bacterial strains, which was higher than the reference drug amoxicillin (5 mm).
To explain the biological activity as defined by the observed biological activity at the molecular level, a docking experiment was conducted against DNA gyrase A (PDB ID: 1KZN). The binding energies were found to be between -6.7 and -7.2 kcal/mol which are good indicators of interaction between the ligands and the protein. The compound 2e exhibited the strongest binding profile that was mainly maintained through the hydrogen bonding and hydrophobic interactions within the active site of the enzyme. The integrated spectroscopic, biological, and computational evidence indicates azo-benzofuran context to be an effective framework of structuring new antibacterial agents.
{"title":"Novel bromo benzoyl-substituted diazenyl benzofurans: Synthesis, structural characterization, antibacterial evaluation, and molecular docking studies","authors":"Rezan Huseen Hama salih , Farouq Emam Hawaiz","doi":"10.1016/j.molstruc.2026.145588","DOIUrl":"10.1016/j.molstruc.2026.145588","url":null,"abstract":"<div><div>In this study, a new set of bromobenzoyl-substituted azo-benzofurans was prepared and fully characterized by mass spectrometry, FT-IR, and <sup>1</sup>H/ <sup>13</sup>C NMR. The molecular structures were validated on the basis of spectroscopic characteristics of azo and benzofuran moieties. In vitro antibacterial activity of the compounds obtained was tested against <em>Escherichia coli</em>(Gram -negative) and <em>Staphylococcus aureus</em> (Gram -positive). It was found that some compounds displayed moderate to strong antibacterial activity with compound 2e being the most potent compound and displaying an inhibition zone of 19 mm against both bacterial strains, which was higher than the reference drug amoxicillin (5 mm).</div><div>To explain the biological activity as defined by the observed biological activity at the molecular level, a docking experiment was conducted against DNA gyrase A (PDB ID: <span><span>1KZN</span><svg><path></path></svg></span>). The binding energies were found to be between -6.7 and -7.2 kcal/mol which are good indicators of interaction between the ligands and the protein. The compound 2e exhibited the strongest binding profile that was mainly maintained through the hydrogen bonding and hydrophobic interactions within the active site of the enzyme. The integrated spectroscopic, biological, and computational evidence indicates azo-benzofuran context to be an effective framework of structuring new antibacterial agents.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145588"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191437","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}
Pub Date : 2026-05-15Epub Date: 2026-02-01DOI: 10.1016/j.molstruc.2026.145539
Milyausha F. Galimova , Ekaterina M. Zueva , Alexey B. Dobrynin , Ilya E. Kolesnikov , Maria M. Petrova , Elvira I. Musina , Rustem R. Musin , Andrey A. Karasik
The synthesis, structural and photophysical characterization of heteroleptic copper(I) complexes formulated as [Cu2I2L2Py2] (5–8), where Py = pyridine, with different 5,10-dihydro-10-(R)-phenarsazine ligands (R = phenyl, 4-metoxyphenyl, 3-metoxyphenyl and 4-bromophenyl) are reported. The structures of 5–8 were confirmed by 1H NMR and IR spectroscopy, mass spectrometry, elemental analysis, and single-crystal X-ray diffraction analysis. The luminescence properties were studied and rationalized by DFT calculations. In the solid state, under UV irradiation, all complexes exhibit a green emission, which was attributed to the halide/metal-to-ligand charge-transfer 3(X,M)LPyCT triplet state.
{"title":"Synthesis, structure and luminescence properties of heteroleptic copper(I) complexes with cyclic arsine ligands","authors":"Milyausha F. Galimova , Ekaterina M. Zueva , Alexey B. Dobrynin , Ilya E. Kolesnikov , Maria M. Petrova , Elvira I. Musina , Rustem R. Musin , Andrey A. Karasik","doi":"10.1016/j.molstruc.2026.145539","DOIUrl":"10.1016/j.molstruc.2026.145539","url":null,"abstract":"<div><div>The synthesis, structural and photophysical characterization of heteroleptic copper(I) complexes formulated as [Cu<sub>2</sub>I<sub>2</sub>L<sub>2</sub>Py<sub>2</sub>] (<strong>5</strong>–<strong>8</strong>), where Py = pyridine, with different 5,10-dihydro-10-(<em>R</em>)-phenarsazine ligands (<em>R</em> = phenyl, 4-metoxyphenyl, 3-metoxyphenyl and 4-bromophenyl) are reported. The structures of <strong>5</strong>–<strong>8</strong> were confirmed by <sup>1</sup>H NMR and IR spectroscopy, mass spectrometry, elemental analysis, and single-crystal X-ray diffraction analysis. The luminescence properties were studied and rationalized by DFT calculations. In the solid state, under UV irradiation, all complexes exhibit a green emission, which was attributed to the halide/metal-to-ligand charge-transfer <sup>3</sup>(X,M)L<sub>Py</sub>CT triplet state.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145539"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191436","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}
Pub Date : 2026-05-15Epub Date: 2026-02-07DOI: 10.1016/j.molstruc.2026.145608
Zhuohui Li, Yan Zhang, Weixing Ming, Kun Zhang, Ge Xu
In this work, a novel 4,6-bis((4-methoxyphenyl)amino)-1,3,5-triazin-2-piperidine-4-carboxylate (ZBZ) inhibitor was synthesized by a two-step acid-amine condensation under precise temperature control. This product uses cyanuric chloride as the raw material and p-aminophenol and isonicotinic acid is introduced into in sequential, aiming to enhance the interfacial bonding via the synergistic effect of adsorption and multi-site complexation in large planar layer. The structure of the product was systematically characterized by Fourier-transform infrared (FT-IR), proton nuclear magnetic resonance (1H NMR), and mass spectrometry (MS), with results fully consistent with the target molecular structure. Electrochemical measurements reveal that 0.78 mmol/L ZBZ achieves up to inhibition efficiency of 98.65% for Q235 carbon steel in 1mol/L sulfuric acid, higher than 96.09% of disubstituted 2,4-bis(4-methoxyphenylamino)-6‑chloro-1,3,5-triazine (ZAZ) at 0.98 mmol/L. X-ray photoelectron spectroscopy (XPS) analysis further confirmed the formation of Fe–N/Fe–O coordination bonds between nitrogen and oxygen atoms in the ZBZ molecule and the carbon steel surface. Combined with interfacial characteristic changes such as the increase in contact angle (indicating enhanced hydrophobicity), these results demonstrate that ZBZ inhibits corrosion through a synergistic mechanism involving both chemical adsorption and physical coverage. Furthermore, density functional theory (DFT) calculations and molecular dynamics simulations reveal that the ZBZ molecule achieves excellent coverage on the Fe (110) surface through a parallel adsorption configuration, while its multi-site complexation enhance the interfacial bonding strength. The conjugated plane of p-anisidine in ZBZ molecule provides planar support for molecular adsorption, while the nitrogen and oxygen atoms provided by the isonicotinic acid group of the molecule effectively increase the density of coordination sites. A molecular design strategy featuring macroplanarized configuration and multiple coordination sites was proposed to improve the performance of corrosion inhibition in strong acidic medium.
{"title":"A novel macroplanarized triazine derivative with enhanced interfacial bonding for corrosion inhibition of carbon steel in strong acidic medium","authors":"Zhuohui Li, Yan Zhang, Weixing Ming, Kun Zhang, Ge Xu","doi":"10.1016/j.molstruc.2026.145608","DOIUrl":"10.1016/j.molstruc.2026.145608","url":null,"abstract":"<div><div>In this work, a novel 4,6-bis((4-methoxyphenyl)amino)-1,3,5-triazin-2-piperidine-4-carboxylate (ZBZ) inhibitor was synthesized by a two-step acid-amine condensation under precise temperature control. This product uses cyanuric chloride as the raw material and p-aminophenol and isonicotinic acid is introduced into in sequential, aiming to enhance the interfacial bonding via the synergistic effect of adsorption and multi-site complexation in large planar layer. The structure of the product was systematically characterized by Fourier-transform infrared (FT-IR), proton nuclear magnetic resonance (<sup>1</sup>H NMR), and mass spectrometry (MS), with results fully consistent with the target molecular structure. Electrochemical measurements reveal that 0.78 mmol/L ZBZ achieves up to inhibition efficiency of 98.65% for Q235 carbon steel in 1mol/L sulfuric acid, higher than 96.09% of disubstituted 2,4-bis(4-methoxyphenylamino)-6‑chloro-1,3,5-triazine (ZAZ) at 0.98 mmol/L. X-ray photoelectron spectroscopy (XPS) analysis further confirmed the formation of Fe–N/Fe–O coordination bonds between nitrogen and oxygen atoms in the ZBZ molecule and the carbon steel surface. Combined with interfacial characteristic changes such as the increase in contact angle (indicating enhanced hydrophobicity), these results demonstrate that ZBZ inhibits corrosion through a synergistic mechanism involving both chemical adsorption and physical coverage. Furthermore, density functional theory (DFT) calculations and molecular dynamics simulations reveal that the ZBZ molecule achieves excellent coverage on the Fe (110) surface through a parallel adsorption configuration, while its multi-site complexation enhance the interfacial bonding strength. The conjugated plane of p-anisidine in ZBZ molecule provides planar support for molecular adsorption, while the nitrogen and oxygen atoms provided by the isonicotinic acid group of the molecule effectively increase the density of coordination sites. A molecular design strategy featuring macroplanarized configuration and multiple coordination sites was proposed to improve the performance of corrosion inhibition in strong acidic medium.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145608"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192440","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}
Pub Date : 2026-05-15Epub Date: 2026-02-05DOI: 10.1016/j.molstruc.2026.145594
R. Reshwen Shalo , A.R. Karthiga , S. Divyabharathi , K. Rajeswari , T. Vidhyasagar
Tuberculosis (TB) remains a major global health challenge, even with the presence of effective treatment options. The increasing demand for more efficient anti-tubercular drugs highlights the need for improved strategies in combating this disease. The present study focuses on developing effective anti-tubercular agents through the synthesis and characterization of two dihydropyrazine derivatives: 2-(4-fluorophenyl)-3-methyl-5,6-diphenyl-2,3-dihydropyrazine (4a) and 2-phenyl-3-isopropyl-5,6-diphenyl-2,3-dihydropyrazine (4b). These compounds were analysed using spectral techniques and single-crystal X-ray diffraction (SC-XRD), and their potential anti-tubercular activity was evaluated through molecular docking studies. Single-crystal X-ray diffraction analysis reveals that the pyrazine rings in molecules 4a and 4b adopt a screw-boat conformation. Crystallographic investigations revealed that crystal packing in 4a is primarily stabilized by CH···π interactions, while 4b exhibits CH···HC, and CH···π interactions. Density Functional Theory (DFT) calculations at the B3LYP/6–311++ G(d, p) level was employed to evaluate molecular geometry, Frontier Molecular Orbitals (FMOs), Molecular Electrostatic Potential (MEP), and Global Chemical Reactivity parameters. The MEP maps provided insight into the reactive sites. The optimized geometrical parameters showed good agreement with the SC-XRD results. Hirshfeld surface analysis and 2D fingerprint plots, revealed that non-covalent interactions play a crucial role in stabilizing the crystal packing, with significant contributions from H···H contacts in 4a (56.7%) and in 4b (68.1%). The energy framework analysis provided additional evidence highlighting the crucial role of these interactions in retaining crystal stability. Molecular docking studies targeting the Cytochrome P450 protein (PDB ID: 1EA1) revealed strong antitubercular potential, exhibiting favourable binding affinities. In silico ADME predictions indicated that both compounds possess excellent pharmacokinetic properties. These findings provide valuable insights into the potential of these compounds to be developed as effective bioactive agents.
{"title":"Structural, and computational insights of 2,3-dihydropyrazine derivatives as antitubercular agents","authors":"R. Reshwen Shalo , A.R. Karthiga , S. Divyabharathi , K. Rajeswari , T. Vidhyasagar","doi":"10.1016/j.molstruc.2026.145594","DOIUrl":"10.1016/j.molstruc.2026.145594","url":null,"abstract":"<div><div>Tuberculosis (TB) remains a major global health challenge, even with the presence of effective treatment options. The increasing demand for more efficient anti-tubercular drugs highlights the need for improved strategies in combating this disease. The present study focuses on developing effective anti-tubercular agents through the synthesis and characterization of two dihydropyrazine derivatives: 2-(4-fluorophenyl)-3-methyl-5,6-diphenyl-2,3-dihydropyrazine (<strong>4a</strong>) and 2-phenyl-3-isopropyl-5,6-diphenyl-2,3-dihydropyrazine (<strong>4b</strong>). These compounds were analysed using spectral techniques and single-crystal X-ray diffraction (SC-XRD), and their potential anti-tubercular activity was evaluated through molecular docking studies. Single-crystal X-ray diffraction analysis reveals that the pyrazine rings in molecules <strong>4a</strong> and <strong>4b</strong> adopt a screw-boat conformation. Crystallographic investigations revealed that crystal packing in <strong>4a</strong> is primarily stabilized by C<img>H···π interactions, while <strong>4b</strong> exhibits C<img>H···H<img>C, and C<img>H···π interactions. Density Functional Theory (DFT) calculations at the B3LYP/6–311++ <em>G</em>(d, p) level was employed to evaluate molecular geometry, Frontier Molecular Orbitals (FMOs), Molecular Electrostatic Potential (MEP), and Global Chemical Reactivity parameters. The MEP maps provided insight into the reactive sites. The optimized geometrical parameters showed good agreement with the SC-XRD results. Hirshfeld surface analysis and 2D fingerprint plots, revealed that non-covalent interactions play a crucial role in stabilizing the crystal packing, with significant contributions from H<strong>···</strong>H contacts in <strong>4a (</strong>56.7%) and in <strong>4b (</strong>68.1%). The energy framework analysis provided additional evidence highlighting the crucial role of these interactions in retaining crystal stability. Molecular docking studies targeting the Cytochrome P450 protein (PDB ID: <span><span>1EA1</span><svg><path></path></svg></span>) revealed strong antitubercular potential, exhibiting favourable binding affinities. <em>In silico</em> ADME predictions indicated that both compounds possess excellent pharmacokinetic properties<em>.</em> These findings provide valuable insights into the potential of these compounds to be developed as effective bioactive agents.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145594"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192406","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}
Pub Date : 2026-05-15Epub Date: 2026-02-06DOI: 10.1016/j.molstruc.2026.145597
Ge-Hua Wen, Hui Chen
To date, no reports have been documented on triple-response temperature sensing based on luminescence intensity, luminescence lifetime, and nonlinear optics (NLO) in coordination polymers (CPs) or metal-organic frameworks (MOFs). In this study, we successfully synthesized a three-dimensional (3D) uranyl carboxyphosphonate framework, (ImH)2[(UO2)5(2-pmb)4] (1), by introducing imidazole (Im) molecules into the reaction system of 2-(phosphonomethyl)benzoic acid (2-pmbH3) with uranyl ions. Compound 1 crystallizes in the polar space group Cmc21, featuring a 3D framework constructed by uranyl phosphonate chains along the b-axis interconnected with trinuclear uranyl carboxylate units within the ac-plane. Protonated imidazole molecules serve as counterions, orderly arranged between uranyl chains along the b-direction. The shortest U···U distance within the structure is 4.91 Å. Photoluminescence studies reveal that compound 1 exhibits characteristic green luminescence at room temperature, demonstrating a favorable quantum yield (8.46%) and an exceptionally long luminescence lifetime (4164.3 μs). Furthermore, its second harmonic generation (SHG) response of 0.67 × KDP at room temperature confirms the non-centrosymmetric structure. Temperature-dependent studies demonstrate that compound 1 enables triple-response optical thermometry through luminescence intensity (80–300 K), luminescence lifetime (80–300 K), and second harmonic generation (SHG) signal (80–160 K).
{"title":"A uranyl carboxyphosphonate framework exhibiting luminescence intensity, luminescence lifetime and SHG triple-response","authors":"Ge-Hua Wen, Hui Chen","doi":"10.1016/j.molstruc.2026.145597","DOIUrl":"10.1016/j.molstruc.2026.145597","url":null,"abstract":"<div><div>To date, no reports have been documented on triple-response temperature sensing based on luminescence intensity, luminescence lifetime, and nonlinear optics (NLO) in coordination polymers (CPs) or metal-organic frameworks (MOFs). In this study, we successfully synthesized a three-dimensional (3D) uranyl carboxyphosphonate framework, (ImH)<sub>2</sub>[(UO<sub>2</sub>)<sub>5</sub>(2-pmb)<sub>4</sub>] (<strong>1</strong>), by introducing imidazole (Im) molecules into the reaction system of 2-(phosphonomethyl)benzoic acid (2-pmbH<sub>3</sub>) with uranyl ions. Compound <strong>1</strong> crystallizes in the polar space group <em>Cmc</em>2<sub>1</sub>, featuring a 3D framework constructed by uranyl phosphonate chains along the <em>b</em>-axis interconnected with trinuclear uranyl carboxylate units within the <em>ac</em>-plane. Protonated imidazole molecules serve as counterions, orderly arranged between uranyl chains along the <em>b</em>-direction. The shortest U···U distance within the structure is 4.91 Å. Photoluminescence studies reveal that compound <strong>1</strong> exhibits characteristic green luminescence at room temperature, demonstrating a favorable quantum yield (8.46%) and an exceptionally long luminescence lifetime (4164.3 μs). Furthermore, its second harmonic generation (SHG) response of 0.67 × KDP at room temperature confirms the non-centrosymmetric structure. Temperature-dependent studies demonstrate that compound <strong>1</strong> enables triple-response optical thermometry through luminescence intensity (80–300 K), luminescence lifetime (80–300 K), and second harmonic generation (SHG) signal (80–160 K).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145597"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192448","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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