Pub Date : 2025-03-06DOI: 10.1016/j.molstruc.2025.141913
Jie Wei , Xue Zhao , Xiaoting Yang , Wei Jia , Jiangnan Qin , Wanxiang Li , Siying Li , Fenglin Hu , Yuhui Wang
Metarhizium exhibits a high tolerance to abiotic stress, which has led to its widespread use as a biopesticide in agricultural production. The green pigment in Metarhizium spores is important because it plays a key role in helping the spores resist abiotic stress. However, extracting this pigment with common solvents has proven difficult. This difficulty hinders both the identification and functional analysis of the pigment. In this study, we selected the high pigment-producing strain RCEF6989 of Metarhizium flavoviride for pigment extraction and identification. Extraction tests using acids, alkalis, enzymes, ionic reagents, and cell wall dissolution reagents revealed that formic acid is the most effective for extracting the green pigment. The green pigment was purified using preparative HPLC after extraction. The molecular formula of the pigment was determined by HPLC-PAD-ESI-HRMS to be C18H12N8O14. 1D and 2D NMR analyses revealed that the pigment is a novel compound, named metarhiziviridisin A. The identification of the pigment provides a scientific basis for further research into its function and biosynthetic pathways.
{"title":"Extraction, purification, and structural analysis of green pigments from Metarhizium flavoviride","authors":"Jie Wei , Xue Zhao , Xiaoting Yang , Wei Jia , Jiangnan Qin , Wanxiang Li , Siying Li , Fenglin Hu , Yuhui Wang","doi":"10.1016/j.molstruc.2025.141913","DOIUrl":"10.1016/j.molstruc.2025.141913","url":null,"abstract":"<div><div><em>Metarhizium</em> exhibits a high tolerance to abiotic stress, which has led to its widespread use as a biopesticide in agricultural production. The green pigment in <em>Metarhizium</em> spores is important because it plays a key role in helping the spores resist abiotic stress. However, extracting this pigment with common solvents has proven difficult. This difficulty hinders both the identification and functional analysis of the pigment. In this study, we selected the high pigment-producing strain RCEF6989 of <em>Metarhizium flavoviride</em> for pigment extraction and identification. Extraction tests using acids, alkalis, enzymes, ionic reagents, and cell wall dissolution reagents revealed that formic acid is the most effective for extracting the green pigment. The green pigment was purified using preparative HPLC after extraction. The molecular formula of the pigment was determined by HPLC-PAD-ESI-HRMS to be C<sub>18</sub>H<sub>12</sub>N<sub>8</sub>O<sub>14</sub>. 1D and 2D NMR analyses revealed that the pigment is a novel compound, named metarhiziviridisin A. The identification of the pigment provides a scientific basis for further research into its function and biosynthetic pathways.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141913"},"PeriodicalIF":4.0,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551303","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 : 2025-03-04DOI: 10.1016/j.molstruc.2025.141942
Kevin Salamanca-Perdigón , Diana M. Ardila , Álvaro Campos , Johan D. Lozano , Federico Ramírez , Alirio Palma , Jaime Portilla , Mario A. Macías
The use of 2-aminopyrazine in preparing organo-hexachlorostannates compounds has not been reported. Literature shows few reports related to the functionalization of this aromatic ring, indicating that the chemistry associated with this compound has not been sufficiently explored. In this work, a new organo-hexachlorostannate (OHcs) compound has been isolated using a simple experimental protocol dissolving SnCl2.2H2O in concentrated hydrochloric acid. This compound is described as an isolated octahedra hexachlorostannate [SnCl6]2- anion conforming the crystal structure with the organic moiety 3,7-diamino-1,2,4a,5,8,8a-hexahydro-8,5-(epiminomethano)pyrido[3,4-b]pyrazin-10-ol which is present in its multi-protonated hydrochloric salt form. X ray diffraction analysis was performed to determine the structure of crystals grown by slow evaporation after the reaction process. Additionally, infrared spectroscopy (IR), high-resolution mass spectrometry (HRMS), nuclear magnetic resonance (NMR), thermogravimetric analysis (TGA), and differential scanning calorimetry (DCS) techniques were used to characterize the product. Considering the lack of reports in the literature, this work concludes that this compound is only stable in the solid state due to packing stabilization. However, a reversible reaction favoring the formation of 2-aminopyrazine hydrochloride takes place in solution. Following the results from these experiments, we propose that this organo-hexachlorostannate hybrid compound is formed through a multi-step synthesis via Stephen reduction and an inverse electron demand Diels-Alder (IEDDA) cycloaddition which opens interesting alternatives to synthesize new polycyclic compounds.
{"title":"Synthesis of an organo-hexachlorostannate hybrid compound: A case of a bridged tricyclic organic hydrochloric salt stabilized by the packing in its crystal structure","authors":"Kevin Salamanca-Perdigón , Diana M. Ardila , Álvaro Campos , Johan D. Lozano , Federico Ramírez , Alirio Palma , Jaime Portilla , Mario A. Macías","doi":"10.1016/j.molstruc.2025.141942","DOIUrl":"10.1016/j.molstruc.2025.141942","url":null,"abstract":"<div><div>The use of 2-aminopyrazine in preparing organo-hexachlorostannates compounds has not been reported. Literature shows few reports related to the functionalization of this aromatic ring, indicating that the chemistry associated with this compound has not been sufficiently explored. In this work, a new organo-hexachlorostannate (OHcs) compound has been isolated using a simple experimental protocol dissolving SnCl<sub>2</sub><sup>.</sup>2H<sub>2</sub>O in concentrated hydrochloric acid. This compound is described as an isolated octahedra hexachlorostannate [SnCl<sub>6</sub>]<sup>2-</sup> anion conforming the crystal structure with the organic moiety 3,7-diamino-1,2,4a,5,8,8a-hexahydro-8,5-(epiminomethano)pyrido[3,4-<em>b</em>]pyrazin-10-ol which is present in its multi-protonated hydrochloric salt form. X ray diffraction analysis was performed to determine the structure of crystals grown by slow evaporation after the reaction process. Additionally, infrared spectroscopy (IR), high-resolution mass spectrometry (HRMS), nuclear magnetic resonance (NMR), thermogravimetric analysis (TGA), and differential scanning calorimetry (DCS) techniques were used to characterize the product. Considering the lack of reports in the literature, this work concludes that this compound is only stable in the solid state due to packing stabilization. However, a reversible reaction favoring the formation of 2-aminopyrazine hydrochloride takes place in solution. Following the results from these experiments, we propose that this organo-hexachlorostannate hybrid compound is formed through a multi-step synthesis via Stephen reduction and an inverse electron demand Diels-Alder (IEDDA) cycloaddition which opens interesting alternatives to synthesize new polycyclic compounds.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141942"},"PeriodicalIF":4.0,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143561954","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 : 2025-03-04DOI: 10.1016/j.molstruc.2025.141943
Mpelegeng V. Bvumbi , Memory Zimuwandeyi , Anza I. Nemudzivhadi , Mwadham M. Kabanda
The study of the rotational barrier of the amide bond (C(=O)− N) by nuclear magnetic resonance (NMR) and theoretical evaluation using the density functional theory (DFT) was investigated. Three new (E)-(3-((7-chloroquinolin-4-yl)amino)propyl)-N-methylacrylamides with variation of substitution on the aromatic ring were investigated. The dynamic NMR study shows restricted rotation around the amide bond resulting in the structures exhibiting a pair of rotamers (syn− and anti−). The reaction mechanism showing the formation of the tertiary acrylamide at room temperature from the reactant species was performed, using DFT/ M06−2X/ 6-311++G(d,p) method. Furthermore, the anti− and the syn− rotamers about the amide bond were investigated for each compound, using the same DFT method, to identify the relative stability of rotamers as well as the barrier height for their interconversion. The investigation was performed in different media, including vacuum, methanol, and aqueous media. The results suggest that the rotamers for each investigated molecule have minimal energy difference so that both the anti− and the syn− rotamers can be considered to co-exist in different media. An independent investigation of the secondary acrylamide suggests that the relative stability of the anti− and the syn− conformational rotamers favour only the formation of the anti–rotamer.
{"title":"Rotational Barriers in N-methyl-cinnamoyl-chloroquine Analogues: Variable Temperature NMR Spectroscopy and DFT Studies","authors":"Mpelegeng V. Bvumbi , Memory Zimuwandeyi , Anza I. Nemudzivhadi , Mwadham M. Kabanda","doi":"10.1016/j.molstruc.2025.141943","DOIUrl":"10.1016/j.molstruc.2025.141943","url":null,"abstract":"<div><div>The study of the rotational barrier of the amide bond (C(=O)<em>−</em> N) by nuclear magnetic resonance (NMR) and theoretical evaluation using the density functional theory (DFT) was investigated. Three new <em>(E)-</em>(3-((7-chloroquinolin-4-yl)amino)propyl)-<em>N</em>-methylacrylamides with variation of substitution on the aromatic ring were investigated. The dynamic NMR study shows restricted rotation around the amide bond resulting in the structures exhibiting a pair of rotamers (<em>syn−</em> and <em>anti</em>−). The reaction mechanism showing the formation of the tertiary acrylamide at room temperature from the reactant species was performed, using DFT/ M06−2X/ 6-311++G(d,p) method. Furthermore, the <em>anti−</em> and the <em>syn</em>− rotamers about the amide bond were investigated for each compound, using the same DFT method, to identify the relative stability of rotamers as well as the barrier height for their interconversion. The investigation was performed in different media, including vacuum, methanol, and aqueous media. The results suggest that the rotamers for each investigated molecule have minimal energy difference so that both the <em>anti−</em> and the <em>syn</em>− rotamers can be considered to co-exist in different media. An independent investigation of the secondary acrylamide suggests that the relative stability of the <em>anti−</em> and the <em>syn</em>− conformational rotamers favour only the formation of the <em>anti–</em>rotamer.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1335 ","pages":"Article 141943"},"PeriodicalIF":4.0,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143561717","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-03-04DOI: 10.1016/j.molstruc.2025.141937
Rakesh Rapolu , Dnyaneshwar I. Bhusanur , Avinash L. Puyad , Sidhanath V. Bhosale , Sheshanath V. Bhosale
The detection of latent fingure prints (LFTs) are a significant step in forensic science. The visualization of LFTs are necessary to investigate the crime scene and footprint of criminals. On this connection, in recent years’ aggregation induced emissive (AIE) are emerged as potential luminescent materials of their potential use in fingerprint detection. Herein, we designed and successfully synthesized 4-imino-2-(methylthio)-8-(1,2,2-triphenylvinyl)-4H-benzo[4,5] thiazolo[3,2-a] pyrimidine-3-carbonitrile (TPE-2) AIEgen bearing –SCH3 donor and –CN acceptor subunits. The photophysical, optical and AIE properties were investigated. The AIE properties was established in the DMSO (as good solvent) and water (as a poor solvent) mixture with various water fraction ranging from 0 to 95 %. Moreover, TPE-2 material was successfully utilized in fingerprint visualization and in anti-counterfeiting technology. The AIEgen TPE-2 paves a new way in advanced forensic and data security applications.
{"title":"Aggregation induced emission based on benzo[4,5] thiazolo[3,2-a]pyrimidine-3-carbonitrile fused tetraphenylethylene for visualization of latent fingerprints and anticounterfeiting applications","authors":"Rakesh Rapolu , Dnyaneshwar I. Bhusanur , Avinash L. Puyad , Sidhanath V. Bhosale , Sheshanath V. Bhosale","doi":"10.1016/j.molstruc.2025.141937","DOIUrl":"10.1016/j.molstruc.2025.141937","url":null,"abstract":"<div><div>The detection of latent fingure prints (LFTs) are a significant step in forensic science. The visualization of LFTs are necessary to investigate the crime scene and footprint of criminals. On this connection, in recent years’ aggregation induced emissive (AIE) are emerged as potential luminescent materials of their potential use in fingerprint detection. Herein, we designed and successfully synthesized 4-imino-2-(methylthio)-8-(1,2,2-triphenylvinyl)-4H-benzo[4,5] thiazolo[3,2-a] pyrimidine-3-carbonitrile (<strong>TPE-2</strong>) AIEgen bearing –SCH<sub>3</sub> donor and –CN acceptor subunits. The photophysical, optical and AIE properties were investigated. The AIE properties was established in the DMSO (as good solvent) and water (as a poor solvent) mixture with various water fraction ranging from 0 to 95 %. Moreover, <strong>TPE-2</strong> material was successfully utilized in fingerprint visualization and in anti-counterfeiting technology. The AIEgen <strong>TPE-2</strong> paves a new way in advanced forensic and data security applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141937"},"PeriodicalIF":4.0,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562149","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 : 2025-03-03DOI: 10.1016/j.molstruc.2025.141938
Shuai Fu , Linlong Deng , Lei Xue, Yunke Gao, Yihan Cheng, Haibin Wang
This study presents the design and synthesis of a novel fluorescent probe, (Z)-N'-[[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methylene]-2-hydroxybenzohydrazide (FS). FS demonstrated a pronounced "turn on" type cyan fluorescence upon the addition of Cu2+ in a DMSO/PBS solution (1 mM, pH = 7.4, V: V = 1:1). The detection of Cu2+ by FS displayed high selectivity, strong anti-interference capabilities, and a low detection limit of 2.46 × 10–8 M. The binding ratio of FS to Cu2+ was determined to be 1:1 according to the Job's plot and DFT calculation while the binding constant was calculated to be 6.20 × 104 M−1. Additionally, the recognition mechanism of FS for Cu2+was further elucidated through ESI-MS and 1H NMR titration analyses. Moreover, FS exhibited mechanochromic property, transforming from yellow to orange fluorescence upon grinding, with the emission wavelength shifting from 551 nm to 597 nm. Meanwhile, the original state could be restored through fumigation with ethanol vapor, and this process was repeatable. Furthermore, FS demonstrated potential applications for Cu2+ detection and in the production of pressure-sensitive writing fluorescent display materials.
{"title":"A coumarin based “turn-on” type fluorescent probe for the detection of Cu2+ with mechanochromic property","authors":"Shuai Fu , Linlong Deng , Lei Xue, Yunke Gao, Yihan Cheng, Haibin Wang","doi":"10.1016/j.molstruc.2025.141938","DOIUrl":"10.1016/j.molstruc.2025.141938","url":null,"abstract":"<div><div>This study presents the design and synthesis of a novel fluorescent probe, (<em>Z</em>)-<em>N</em>'-[[7-(diethylamino)-2-oxo-2<em>H</em>-chromen-4-yl]methylene]-2-hydroxybenzohydrazide (<strong>FS</strong>). <strong>FS</strong> demonstrated a pronounced \"turn on\" type cyan fluorescence upon the addition of Cu<sup>2+</sup> in a DMSO/PBS solution (1 mM, pH = 7.4, V: V = 1:1). The detection of Cu<sup>2+</sup> by <strong>FS</strong> displayed high selectivity, strong anti-interference capabilities, and a low detection limit of 2.46 × 10<sup>–</sup><sup>8</sup> M. The binding ratio of <strong>FS</strong> to Cu<sup>2+</sup> was determined to be 1:1 according to the Job's plot and DFT calculation while the binding constant was calculated to be 6.20 × 10<sup>4</sup> M<sup>−1</sup>. Additionally, the recognition mechanism of <strong>FS</strong> for Cu<sup>2+</sup>was further elucidated through ESI-MS and <sup>1</sup>H NMR titration analyses. Moreover, <strong>FS</strong> exhibited mechanochromic property, transforming from yellow to orange fluorescence upon grinding, with the emission wavelength shifting from 551 nm to 597 nm. Meanwhile, the original state could be restored through fumigation with ethanol vapor, and this process was repeatable. Furthermore, <strong>FS</strong> demonstrated potential applications for Cu<sup>2+</sup> detection and in the production of pressure-sensitive writing fluorescent display materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141938"},"PeriodicalIF":4.0,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562148","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 : 2025-03-03DOI: 10.1016/j.molstruc.2025.141936
Zixiu Lu , Chen Zhang , Qile Liang , Xuming Mei , Chunhui Duan , Jiaxing Wang
An inorganic-organic hybrid zinc borate, Zn2(BO₃)(C₄H₅N₂) (1), was synthesized through a straight forward solvothermal transformation process, utilizing metal-organic frameworks (MOFs) as self-sacrificial templates. As a distinguished member of the KBe₂BO₃F₂ (KBBF) family, 1 exhibits a unique and infinite layer, [Zn₂(BO₃)N₂]∞, composed of [BO₃] and [ZnO₃N] groups. These interconnected layers of [Zn₂(BO₃)N₂]∞ are elegantly bridged by deprotonated 2-methylimidazole ligands, forming a 3D network. Notably, it exhibits a relatively large second-harmonic-generation response of about 1.0 times that of KDP and large birefringence of 0.11@1064 nm. The optical properties are mainly derived from the synergistic effect of the co-planar arrangement of [BO3] and the nonlinear polarization ligand 2-methylimidazole. Our strategy may provide a new way to designing high-performance NLO materials.
{"title":"An Inorganic−Organic Hybrid KBBF-Type Zinc Borate Imidazole Complex: A Promising Nonlinear-Optical Crystal","authors":"Zixiu Lu , Chen Zhang , Qile Liang , Xuming Mei , Chunhui Duan , Jiaxing Wang","doi":"10.1016/j.molstruc.2025.141936","DOIUrl":"10.1016/j.molstruc.2025.141936","url":null,"abstract":"<div><div>An inorganic-organic hybrid zinc borate, Zn<sub>2</sub>(BO₃)(C₄H₅N₂) (<strong>1</strong>), was synthesized through a straight forward solvothermal transformation process, utilizing metal-organic frameworks (MOFs) as self-sacrificial templates. As a distinguished member of the KBe₂BO₃F₂ (KBBF) family, <strong>1</strong> exhibits a unique and infinite layer, [Zn₂(BO₃)N₂]<sub>∞</sub>, composed of [BO₃] and [ZnO₃N] groups. These interconnected layers of [Zn₂(BO₃)N₂]<sub>∞</sub> are elegantly bridged by deprotonated 2-methylimidazole ligands, forming a 3D network. Notably, it exhibits a relatively large second-harmonic-generation response of about 1.0 times that of KDP and large birefringence of 0.11@1064 nm. The optical properties are mainly derived from the synergistic effect of the co-planar arrangement of [BO<sub>3</sub>] and the nonlinear polarization ligand 2-methylimidazole. Our strategy may provide a new way to designing high-performance NLO materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1335 ","pages":"Article 141936"},"PeriodicalIF":4.0,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143561720","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 : 2025-03-03DOI: 10.1016/j.molstruc.2025.141925
Mengmeng Zhang, Rongxiang Zhu, Biao Deng, Yi Huang, Honghe Ren
Herein, a Z-Scheme CeO2@PDA/BiOBr heterojunction was prepared through in situ self-polymerization and hydrothermal method, where PDA layer not only facilitated the attachment between CeO2 and BiOBr, but also acted as an electron transfer bridge in the composite. A close interfacial contact between CeO2@PDA nano-particles and flower-like BiOBr was observed via scanning electron microscope images. Compared with CeO2, CeO2@PDA and BiOBr, the CeO2@PDA/BiOBr exhibits smaller band gap energy, higher transient photocurrent and lower transfer resistance. The CeO2@PDA/BiOBr was effective in decomposition of tetracycline (TC) and methylene blue (MB) with visible light illumination, demonstrating 100 % elimination efficiency of TC and MB. Furthermore, after five recycles, 84.66 % and 89.41 % of the original photocatalytic capability for TC and MB degradation, respectively, were preserved, revealing the cycling stability and reusability of CeO2@PDA/BiOBr. Moreover, the CeO2@PDA/BiOBr also maintains relatively stable removal efficiency of contaminants over the pH range of 2–9. The enhanced properties of CeO2@PDA/BiOBr is mainly owning to the Z-scheme heterojunction between CeO2 nanoparticles and flower-like BiOBr and PDA interfacial interaction layer, which boosted the separation and motability of photo-excited e/h+ pairs. The present work offers a reference for the design and construction of composite photocatalysts with efficient interfacial electron transfer medium.
{"title":"Z-Scheme CeO2@PDA/BiOBr heterojunction with PDA electronic transfer medium for photocatalytic elimination of methylene blue and tetracycline","authors":"Mengmeng Zhang, Rongxiang Zhu, Biao Deng, Yi Huang, Honghe Ren","doi":"10.1016/j.molstruc.2025.141925","DOIUrl":"10.1016/j.molstruc.2025.141925","url":null,"abstract":"<div><div>Herein, a Z-Scheme CeO<sub>2</sub>@PDA/BiOBr heterojunction was prepared through in situ self-polymerization and hydrothermal method, where PDA layer not only facilitated the attachment between CeO<sub>2</sub> and BiOBr, but also acted as an electron transfer bridge in the composite. A close interfacial contact between CeO<sub>2</sub>@PDA nano-particles and flower-like BiOBr was observed via scanning electron microscope images. Compared with CeO<sub>2</sub>, CeO<sub>2</sub>@PDA and BiOBr, the CeO<sub>2</sub>@PDA/BiOBr exhibits smaller band gap energy, higher transient photocurrent and lower transfer resistance. The CeO<sub>2</sub>@PDA/BiOBr was effective in decomposition of tetracycline (TC) and methylene blue (MB) with visible light illumination, demonstrating 100 % elimination efficiency of TC and MB. Furthermore, after five recycles, 84.66 % and 89.41 % of the original photocatalytic capability for TC and MB degradation, respectively, were preserved, revealing the cycling stability and reusability of CeO<sub>2</sub>@PDA/BiOBr. Moreover, the CeO<sub>2</sub>@PDA/BiOBr also maintains relatively stable removal efficiency of contaminants over the pH range of 2–9. The enhanced properties of CeO<sub>2</sub>@PDA/BiOBr is mainly owning to the Z-scheme heterojunction between CeO<sub>2</sub> nanoparticles and flower-like BiOBr and PDA interfacial interaction layer, which boosted the separation and motability of photo-excited e/h<sup>+</sup> pairs. The present work offers a reference for the design and construction of composite photocatalysts with efficient interfacial electron transfer medium.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141925"},"PeriodicalIF":4.0,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551285","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 : 2025-03-02DOI: 10.1016/j.molstruc.2025.141930
M.N. Zavalishin, A.E. Pogonin, G.A. Gamov
In this study, we report the synthesis of a new fluorescent probe, developed for the sensitive detection of Hg2+ in aqueous environments. The probe molecule was thoroughly characterized by several spectral methods. The probe derived from fluorescein hydrazide and 2,4-dimethoxybenzaldehyde demonstrate a significant increase in fluorescence emission and absorbance upon interaction with Hg2+ions. This response is attributed to converting the closed spirolactam form to the open form of the fluorescein ring. The sensing mechanism was elucidated through 1H NMR and MALDI-TOF MS analyses revealing Hg2+-promoted hydrolysis of the fluorescein hydrazone. The conformational diversity of the probe, which affects its spectral properties, was analyzed using quantum chemical methods. Notably, the probe displayed excellent selectivity towards Hg2+, a low detection limit of 0.16 µM, and a rapid response time. Furthermore, it was successfully employed to monitor variations in Hg2+ concentrations in river water samples, highlighting its potential application in environmental monitoring and safety assessments.
{"title":"Hg2+-induced hydrolysis of fluorescein hydrazone: A new fluorescence probe for selective recognition Hg2+ in an aqueous solution","authors":"M.N. Zavalishin, A.E. Pogonin, G.A. Gamov","doi":"10.1016/j.molstruc.2025.141930","DOIUrl":"10.1016/j.molstruc.2025.141930","url":null,"abstract":"<div><div>In this study, we report the synthesis of a new fluorescent probe, developed for the sensitive detection of Hg<sup>2+</sup> in aqueous environments. The probe molecule was thoroughly characterized by several spectral methods. The probe derived from fluorescein hydrazide and 2,4-dimethoxybenzaldehyde demonstrate a significant increase in fluorescence emission and absorbance upon interaction with Hg<sup>2+</sup>ions. This response is attributed to converting the closed spirolactam form to the open form of the fluorescein ring. The sensing mechanism was elucidated through <sup>1</sup>H NMR and MALDI-TOF MS analyses revealing Hg<sup>2+</sup>-promoted hydrolysis of the fluorescein hydrazone. The conformational diversity of the probe, which affects its spectral properties, was analyzed using quantum chemical methods. Notably, the probe displayed excellent selectivity towards Hg<sup>2+</sup>, a low detection limit of 0.16 <em>µ</em>M, and a rapid response time. Furthermore, it was successfully employed to monitor variations in Hg<sup>2+</sup> concentrations in river water samples, highlighting its potential application in environmental monitoring and safety assessments.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141930"},"PeriodicalIF":4.0,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551184","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 : 2025-03-02DOI: 10.1016/j.molstruc.2025.141919
Mehdi Ghanbarlou , Somaye Karimian , Fatemeh Doraghi , Armin Dadgar , İlbilge Merve Şenol , Bagher Larijani , Maryam Mohammadi-Khanaposhtani , Aydın Aktaş , Nastaran Sadeghian , Parham Taslimi , Mina Ebrahimi-Rad , Mohammad Mahdavi , İlhami Gülçin
Type-2 diabetes mellitus (T2DM) can be managed by targeting carbohydrate hydrolases such as α-glucosidase and α-amylase. In this regard, a new 4-phenylthiazol-benzamide-1,2,3-triazole-N-phenylacetamide scaffold was designed via molecular hybridization (MH), and 15 derivatives (9a-o) were synthesized by changing the substituents on the phenyl ring of the N-phenylacetamide moiety. These compounds were evaluated as potent α-glucosidase and α-amylase inhibitors. The in vitro results indicated that the half maximal inhibitory concentration (IC50) of compounds 9a-o ranged from 10.71 to 42.35 nM against α-glucosidase and 49.17–81.94 nM against α-amylase while the IC50 values of the positive control acarbose against α-glucosidase and α-amylase were 62.03 and 105.44 nM, respectively. The most potent compound against both digestive enzymes was compound 9g with two methyl groups on positions 2 and 3 of the phenyl ring of the N-phenylacetamide moiety. Compound 9g was 5.79 and 2.14 times more potent than acarbose against α-glucosidase and α-amylase, respectively. The docking study showed that all the synthesized compounds (9a-o) attached to the active sites of α-glucosidase and α-amylase with lower binding energies in comparison to acarbose. Furthermore, according to the dynamics simulation, compound 9g established a stable complex with the active site of α-glucosidase.
{"title":"4-Phenylthiazol-1,2,3-triazole derivatives as new potential α-glucosidase and α-amylase inhibitors","authors":"Mehdi Ghanbarlou , Somaye Karimian , Fatemeh Doraghi , Armin Dadgar , İlbilge Merve Şenol , Bagher Larijani , Maryam Mohammadi-Khanaposhtani , Aydın Aktaş , Nastaran Sadeghian , Parham Taslimi , Mina Ebrahimi-Rad , Mohammad Mahdavi , İlhami Gülçin","doi":"10.1016/j.molstruc.2025.141919","DOIUrl":"10.1016/j.molstruc.2025.141919","url":null,"abstract":"<div><div>Type-2 diabetes mellitus (T2DM) can be managed by targeting carbohydrate hydrolases such as α-glucosidase and α-amylase. In this regard, a new 4-phenylthiazol-benzamide-1,2,3-triazole-N-phenylacetamide scaffold was designed via molecular hybridization (MH), and 15 derivatives (<strong>9a-o</strong>) were synthesized by changing the substituents on the phenyl ring of the N-phenylacetamide moiety. These compounds were evaluated as potent α-glucosidase and α-amylase inhibitors. The in vitro results indicated that the half maximal inhibitory concentration (IC<sub>50</sub>) of compounds <strong>9a-o</strong> ranged from 10.71 to 42.35 nM against α-glucosidase and 49.17–81.94 nM against α-amylase while the IC<sub>50</sub> values of the positive control acarbose against α-glucosidase and α-amylase were 62.03 and 105.44 nM, respectively. The most potent compound against both digestive enzymes was compound <strong>9g</strong> with two methyl groups on positions 2 and 3 of the phenyl ring of the N-phenylacetamide moiety. Compound <strong>9g</strong> was 5.79 and 2.14 times more potent than acarbose against α-glucosidase and α-amylase, respectively. The docking study showed that all the synthesized compounds (<strong>9a-o</strong>) attached to the active sites of α-glucosidase and α-amylase with lower binding energies in comparison to acarbose. Furthermore, according to the dynamics simulation, compound <strong>9g</strong> established a stable complex with the active site of α-glucosidase.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141919"},"PeriodicalIF":4.0,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551305","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}
Non-enzymatic glycation of human serum albumin (HSA) is implicated in diabetes mellitus, its complications, and neurodegenerative diseases. This complex process yields diverse products across various stages, yet traditional assays lack the capability to characterize early and intermediate glycation phases effectively. Infrared spectroscopy, encompassing near-infrared (NIR) and mid-infrared (MIR) regions, offers insights into molecular vibrations and has gained traction in studying protein-molecule interactions. Our study employed NIR and MIR spectroscopy to monitor the glycation of HSA induced by 50 mM glucose over five weeks, establishing quantitative models for glycated HSA. NIR analysis revealed that HSA produced the highest amount of fructosamine at 3 weeks, while five characteristic peaks 4768 cm−1, 5644 cm−1, 5982 cm−1, 7012 cm−1, 7143 cm−1 were found. Meanwhile, MIR spectroscopy further revealed the peaks 675 cm−1, 1517 cm−1, 1685 cm−1, 1792 cm−1, and 1840 cm−1, which reflected the degree of glycation of HSA. A robust quantitative model, integrating NIR and MIR data, demonstrated high predictive accuracy (R²c = 0.9994, R²p = 0.9524, RMSEP = 1.59 mmol/L) and reliability (RPD = 3.35). This research not only elucidates HSA glycation levels but also pioneers a novel quantification methodology for glycated HSA.
{"title":"Study of glycated human serum albumin in non-enzymatic glycation process based on MIR/NIR spectroscopy","authors":"Bing Zhao , Hui Zhang , Xiuping Liu , Qin Dong , Hengchang Zang","doi":"10.1016/j.molstruc.2025.141928","DOIUrl":"10.1016/j.molstruc.2025.141928","url":null,"abstract":"<div><div>Non-enzymatic glycation of human serum albumin (HSA) is implicated in diabetes mellitus, its complications, and neurodegenerative diseases. This complex process yields diverse products across various stages, yet traditional assays lack the capability to characterize early and intermediate glycation phases effectively. Infrared spectroscopy, encompassing near-infrared (NIR) and mid-infrared (MIR) regions, offers insights into molecular vibrations and has gained traction in studying protein-molecule interactions. Our study employed NIR and MIR spectroscopy to monitor the glycation of HSA induced by 50 mM glucose over five weeks, establishing quantitative models for glycated HSA. NIR analysis revealed that HSA produced the highest amount of fructosamine at 3 weeks, while five characteristic peaks 4768 cm<sup>−1</sup>, 5644 cm<sup>−1</sup>, 5982 cm<sup>−1</sup>, 7012 cm<sup>−1</sup>, 7143 cm<sup>−1</sup> were found. Meanwhile, MIR spectroscopy further revealed the peaks 675 cm<sup>−1</sup>, 1517 cm<sup>−1</sup>, 1685 cm<sup>−1</sup>, 1792 cm<sup>−1</sup>, and 1840 cm<sup>−1</sup>, which reflected the degree of glycation of HSA. A robust quantitative model, integrating NIR and MIR data, demonstrated high predictive accuracy (<em>R²c</em> = 0.9994, <em>R²p</em> = 0.9524, RMSEP = 1.59 mmol/L) and reliability (RPD = 3.35). This research not only elucidates HSA glycation levels but also pioneers a novel quantification methodology for glycated HSA.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1335 ","pages":"Article 141928"},"PeriodicalIF":4.0,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143561723","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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