Pub Date : 2025-02-21DOI: 10.1016/j.molstruc.2025.141830
Amirhossein Wizan , Davood Ghoddocynejad , Mohammad Outokesh , Seyed Mohammad Davachi
This study investigates the adsorption of uranium (VI) using Varion-AP and Purolite A500 resins. These two resins offer significant advantages due to their high adsorption capacity, selectivity, reusability, ease of use, and environmental compatibility. The main objective of this study was to examine the equilibrium. Batch experiments were designed and conducted with varying solution volumes (50–300 mL) and resin. The effects of pH (2.25–4.25), contact time (up to 4 h), and different resin dosages on the adsorption efficiency were studied, and the optimal adsorption was observed at pH 3.25. The Langmuir and Freundlich isotherm models were employed to analyze the equilibrium data at a constant temperature (25 °C) and to determine the adsorption capacity. The adsorption kinetics followed a pseudo-second-order model. The maximum adsorption capacity of Varion-AP and A500 for uranium (VI) was found to be 67.5 mg/g and 51.5 mg/g, respectively. Desorption experiments at different temperatures (25 °C, 40 °C, and 60 °C) revealed optimal desorption points of 480 mg/lit and 400 mg/lit for Varion-AP and A500 resins, respectively. These results suggest the potential of both resins for uranium (VI) recovery.
{"title":"Adsorption of Uranium (VI) from Copper solution using Varion-AP and A500 resins: Kinetics and isotherm study","authors":"Amirhossein Wizan , Davood Ghoddocynejad , Mohammad Outokesh , Seyed Mohammad Davachi","doi":"10.1016/j.molstruc.2025.141830","DOIUrl":"10.1016/j.molstruc.2025.141830","url":null,"abstract":"<div><div>This study investigates the adsorption of uranium (VI) using Varion-AP and Purolite A500 resins. These two resins offer significant advantages due to their high adsorption capacity, selectivity, reusability, ease of use, and environmental compatibility. The main objective of this study was to examine the equilibrium. Batch experiments were designed and conducted with varying solution volumes (50–300 mL) and resin. The effects of pH (2.25–4.25), contact time (up to 4 h), and different resin dosages on the adsorption efficiency were studied, and the optimal adsorption was observed at pH 3.25. The Langmuir and Freundlich isotherm models were employed to analyze the equilibrium data at a constant temperature (25 °C) and to determine the adsorption capacity. The adsorption kinetics followed a pseudo-second-order model. The maximum adsorption capacity of Varion-AP and A500 for uranium (VI) was found to be 67.5 mg/g and 51.5 mg/g, respectively. Desorption experiments at different temperatures (25 °C, 40 °C, and 60 °C) revealed optimal desorption points of 480 mg/lit and 400 mg/lit for Varion-AP and A500 resins, respectively. These results suggest the potential of both resins for uranium (VI) recovery.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141830"},"PeriodicalIF":4.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143487612","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 : 2025-02-21DOI: 10.1016/j.molstruc.2025.141813
Yujun Wei , Zhiling Zhang , Tianrang Ao
Cancer, particularly non-small cell lung cancer (NSCLC), remains a leading cause of cancer-related deaths, with a dismal 5-year survival rate of approximately 15 %. This underscores the urgent need for novel, safe, and effective targeted therapies. In this study, we synthesized compound 1 for lung cancer treatment, considering the challenges in drug delivery. A new three-dimensional (3D) La(III)-based coordination polymer with the chemical composition of {[La(L)(H2O)3]Cl·H2O}n (1) (H2L = (4-(pyridyl-N-oxide)methylphosphonic acid), was successfully self-assembled via diffusion method at room temperature and characterized by single-crystal X-ray diffraction, elemental analyses and FT-IR. Following this, we developed a composite drug delivery material, PCL-CB@CP1@1, and assessed its inhibitory effects on NSCLC cell proliferation. The results demonstrated that PCL-CB@CP1@1 effectively inhibited cell growth by modulating the Nrf2/HO-1/GPX4 signaling pathway. Additionally, molecular docking simulations indicated multiple binding interactions between the La(III) complex and receptor sites, further highlighting its significant biological activity. These findings suggest that PCL-CB@CP1@1 holds potential as a targeted therapeutic agent for lung cancer treatment, offering new possibilities for improving patient outcomes.
{"title":"Polymer composites with enhanced electrochemical properties and their application in non-small cell lung cancer treatment","authors":"Yujun Wei , Zhiling Zhang , Tianrang Ao","doi":"10.1016/j.molstruc.2025.141813","DOIUrl":"10.1016/j.molstruc.2025.141813","url":null,"abstract":"<div><div>Cancer, particularly non-small cell lung cancer (NSCLC), remains a leading cause of cancer-related deaths, with a dismal 5-year survival rate of approximately 15 %. This underscores the urgent need for novel, safe, and effective targeted therapies. In this study, we synthesized compound 1 for lung cancer treatment, considering the challenges in drug delivery. A new three-dimensional (3D) La(III)-based coordination polymer with the chemical composition of {[La(L)(H<sub>2</sub>O)<sub>3</sub>]Cl·H<sub>2</sub>O}<sub>n</sub> (<strong>1</strong>) (H<sub>2</sub>L = (4-(pyridyl-N-oxide)methylphosphonic acid), was successfully self-assembled via diffusion method at room temperature and characterized by single-crystal X-ray diffraction, elemental analyses and FT-IR. Following this, we developed a composite drug delivery material, PCL-CB@CP1@1, and assessed its inhibitory effects on NSCLC cell proliferation. The results demonstrated that PCL-CB@CP1@1 effectively inhibited cell growth by modulating the Nrf2/HO-1/GPX4 signaling pathway. Additionally, molecular docking simulations indicated multiple binding interactions between the La(III) complex and receptor sites, further highlighting its significant biological activity. These findings suggest that PCL-CB@CP1@1 holds potential as a targeted therapeutic agent for lung cancer treatment, offering new possibilities for improving patient outcomes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141813"},"PeriodicalIF":4.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143527512","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 : 2025-02-21DOI: 10.1016/j.molstruc.2025.141829
R. Vijayakumar , R. Tamilarasan , K. Jayamoorthy , M. Venkatesh Perumal
In this study, novel Schiff base ligands and their Cu(II), Co(II), and Ni(II) metal complexes were synthesized and characterized using spectroscopic techniques, including FT-IR, UV-visible, NMR, and mass spectrometry. The synthesis involved a multi-step reaction starting from thiophene carboxylic acid and ethyl-2-aminoacetate to form N-(2-oxo-2-(phenylamino)ethyl)thiophene-2-carboxamide. The resulting compounds were then complexed with metal salts, yielding stable metal complexes. Structural analysis confirmed coordination through azomethine nitrogen and thiophene oxygen atoms. Computational studies, including molecular docking, revealed strong binding interactions between the ligand, its complexes, and the α-amylase enzyme, highlighting their potential antidiabetic activity. The Cu(II) complex exhibited the highest binding energy (–321.3 kJ/mol) and optimal hydrogen bonding interactions. Density functional theory (DFT) calculations further supported the stability and electronic properties of the ligand and complexes. Biological studies demonstrated significant α-amylase inhibition, with the Cu(II) complex showing superior activity compared to standard drugs. These findings suggest that Schiff base-metal complexes could serve as promising antidiabetic agents.
{"title":"Structural elucidation and computational studies of novel bidentate organometallic complexes of 2-thiophene carboxylic acid with ethyl-2-amino acetate for antidiabetic applications","authors":"R. Vijayakumar , R. Tamilarasan , K. Jayamoorthy , M. Venkatesh Perumal","doi":"10.1016/j.molstruc.2025.141829","DOIUrl":"10.1016/j.molstruc.2025.141829","url":null,"abstract":"<div><div>In this study, novel Schiff base ligands and their Cu(II), Co(II), and Ni(II) metal complexes were synthesized and characterized using spectroscopic techniques, including FT-IR, UV-visible, NMR, and mass spectrometry. The synthesis involved a multi-step reaction starting from thiophene carboxylic acid and ethyl-2-aminoacetate to form N-(2-oxo-2-(phenylamino)ethyl)thiophene-2-carboxamide. The resulting compounds were then complexed with metal salts, yielding stable metal complexes. Structural analysis confirmed coordination through azomethine nitrogen and thiophene oxygen atoms. Computational studies, including molecular docking, revealed strong binding interactions between the ligand, its complexes, and the α-amylase enzyme, highlighting their potential antidiabetic activity. The Cu(II) complex exhibited the highest binding energy (–321.3 kJ/mol) and optimal hydrogen bonding interactions. Density functional theory (DFT) calculations further supported the stability and electronic properties of the ligand and complexes. Biological studies demonstrated significant α-amylase inhibition, with the Cu(II) complex showing superior activity compared to standard drugs. These findings suggest that Schiff base-metal complexes could serve as promising antidiabetic agents.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141829"},"PeriodicalIF":4.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526549","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}
The present paper reports the successful synthesis of three new 2-aminofluorene-appended Schiff's bases: FORMFLU, ANTFLU and BrFLU. The newly synthesized compounds were characterized by single crystal XRD, FT-IR, NMR (1H and 13C) spectroscopy, TGA, and mass spectrometry. Crystallographic studies revealed that FORMFLU and BrFLU both have Monoclinic crystal system while ANTFLU has an orthorhombic lattice framework. All the compounds showed notable to commendable anticancer efficacy against Hela cervical cancer cell line. Computational molecular docking studies were conducted to elucidate the binding interactions mechanisms between ligands and proteins. The selective bonding of azomethine (-CN-) of FORMFLU chemosensor by Vanadium(III) ions was carried out using UV–Vis. technique. FORMFLU chemosensor showed magnificent selectivity and sensitivity towards vanadium-III ions with a detection limit of 2.44 µM. The results presented herein demonstrate the significant potential of FORMFLU chemosensors for the detection of Vanadium(III) ions in environmental, agricultural, and biological analysis systems.
{"title":"2-aminofluorene-based imine compounds: Single crystal structure, vanadium(III) detection and anticancer activity","authors":"Gurjaspreet Singh , Karampreet Kaur , Manraj Singh , Akshpreet Singh , Seyhan Öztürk , Parul , Necmi Dege , Baljinder Singh , Deepanjali Baliyan , Amarjit Kaur","doi":"10.1016/j.molstruc.2025.141810","DOIUrl":"10.1016/j.molstruc.2025.141810","url":null,"abstract":"<div><div>The present paper reports the successful synthesis of three new 2-aminofluorene-appended Schiff's bases: FORMFLU, ANTFLU and BrFLU. The newly synthesized compounds were characterized by single crystal XRD, FT-IR, NMR (<sup>1</sup>H and <sup>13</sup>C) spectroscopy, TGA, and mass spectrometry. Crystallographic studies revealed that FORMFLU and BrFLU both have Monoclinic crystal system while ANTFLU has an orthorhombic lattice framework. All the compounds showed notable to commendable anticancer efficacy against Hela cervical cancer cell line. Computational molecular docking studies were conducted to elucidate the binding interactions mechanisms between ligands and proteins. The selective bonding of azomethine (-C<img>N-) of FORMFLU chemosensor by Vanadium(III) ions was carried out using UV–Vis. technique. FORMFLU chemosensor showed magnificent selectivity and sensitivity towards vanadium-III ions with a detection limit of 2.44 µM. The results presented herein demonstrate the significant potential of FORMFLU chemosensors for the detection of Vanadium(III) ions in environmental, agricultural, and biological analysis systems.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141810"},"PeriodicalIF":4.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535070","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 : 2025-02-20DOI: 10.1016/j.molstruc.2025.141802
Walid Guerrab , Salma Mortada , Abderrazzak El Moutaouakil Ala Allah , Güneş Demirtaş , Joel T. Mague , Abdullah Yahya Abdullah Alzahrani , Mohammed H. AL Mughram , My El Abbes Faouzi , Youssef Ramli
The phenytoin-derived compound 2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(4-methoxyphenyl)acetamide referred to as Cpd3, investigated in this paper, was studied using Density Functional Theory (DFT) with the B3LYP method and 6–311++G(d,p) basis set, and its theoretical structure was validated against the experimental one. Frontier Molecular Orbitals (FMOs) analysis determined the energy gap between LUMO and HOMO, while a Molecular Electrostatic Potential (MEP) map identified nucleophilic and electrophilic regions. Hirshfeld Surface (HS) analysis examined intermolecular interactions. Then Molecular docking revealed strong binding affinities for α-glucosidase and α-amylase, with binding energies of -7.2 and -7.8 kcal/mol, respectively. These interactions were stabilized by various bonds, including hydrogen bonds and aromatic interactions. In vitro, the newly synthesized compound was evaluated for its antidiabetic activity against α-glucosidase and α-amylase enzymes and for antioxidant activity by utilizing several tests as DPPH (1, 1-diphenyl-2-picryl hydrazyl), ABTS (2, 2′-azino-bis(3-ethyl benzthiazoline-6-sulfonicacid) and reducing power test (FRAP). Hydrolase enzyme inhibition assays showed potent inhibitory effects, with an IC50 of 43.58 ± 1.02 µM for α-glucosidase and 108.28 ± 1.20 µM for α-amylase, comparable to the standard drug approved Acarbose. These findings suggest Cpd3 as a promising candidate for antihyperglycemic therapy.
{"title":"Antihyperglycemic hydantoin derivative: Design, molecular docking, synthesis, crystal structure, computational studies, pharmacological and toxicological activities","authors":"Walid Guerrab , Salma Mortada , Abderrazzak El Moutaouakil Ala Allah , Güneş Demirtaş , Joel T. Mague , Abdullah Yahya Abdullah Alzahrani , Mohammed H. AL Mughram , My El Abbes Faouzi , Youssef Ramli","doi":"10.1016/j.molstruc.2025.141802","DOIUrl":"10.1016/j.molstruc.2025.141802","url":null,"abstract":"<div><div>The phenytoin-derived compound 2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(4-methoxyphenyl)acetamide referred to as <strong><em>Cpd3</em></strong>, investigated in this paper, was studied using Density Functional Theory (DFT) with the B3LYP method and 6–311++G(d,p) basis set, and its theoretical structure was validated against the experimental one. Frontier Molecular Orbitals (FMOs) analysis determined the energy gap between LUMO and HOMO, while a Molecular Electrostatic Potential (MEP) map identified nucleophilic and electrophilic regions. Hirshfeld Surface (HS) analysis examined intermolecular interactions. Then Molecular docking revealed strong binding affinities for α-glucosidase and α-amylase, with binding energies of -7.2 and -7.8 kcal/mol, respectively. These interactions were stabilized by various bonds, including hydrogen bonds and aromatic interactions. <em>In vitro,</em> the newly synthesized compound was evaluated for its antidiabetic activity against α-glucosidase and α-amylase enzymes and for antioxidant activity by utilizing several tests as DPPH (1, 1-diphenyl-2-picryl hydrazyl), ABTS (2, 2′-azino-bis(3-ethyl benzthiazoline-6-sulfonicacid) and reducing power test (FRAP). Hydrolase enzyme inhibition assays showed potent inhibitory effects, with an IC50 of 43.58 ± 1.02 µM for α-glucosidase and 108.28 ± 1.20 µM for α-amylase, comparable to the standard drug approved Acarbose. These findings suggest <strong><em>Cpd3</em></strong> as a promising candidate for antihyperglycemic therapy.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1333 ","pages":"Article 141802"},"PeriodicalIF":4.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453344","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 : 2025-02-20DOI: 10.1016/j.molstruc.2025.141812
Sijo A K , P. Sapna
Copper Tin Sulfide (CTS) thin films have garnered attention for their potential in photovoltaic and optoelectronic devices. However, their properties require enhancement for high-efficiency applications. This study explores the impact of Triethanolamine (TEA) as a complexing agent on CTS thin films deposited on soda-lime glass substrates using the Successive Ionic Layer Adsorption and Reaction (SILAR) method. A comparative analysis was conducted between CTS thin films without a complexing agent (CTSNO) and those with TEA as a complexing agent (CTSTEA). The film properties were evaluated using X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM), Fourier-transform Infrared Spectroscopy (FTIR) and electrical and optical analyses. The results indicate that CTSTEA exhibits superior crystallinity, reduced crystallite size, and improved surface morphology compared to CTSNO. Additionally, CTSTEA shows enhanced conductivity (7.52 × 10⁻¹¹ Ω⁻¹ versus 3.86 × 10⁻¹¹ Ω⁻¹ for CTSNO) and controlled optical absorption. These properties make CTSTEA more suitable for high-efficiency applications. The higher band gap of CTSTEA (3.7 eV) and its optical properties, such as UV blocking and high transparency in the visible range, highlight its potential for use in solar cells, UV-protective coatings, and photonic devices. Overall, CTSTEA emerges as a more versatile material, offering improved performance for technologies that require precise control over light absorption and minimal energy loss.
{"title":"Enhancing Copper-Tin Sulfide thin films with Triethanolamine as a complexing agent","authors":"Sijo A K , P. Sapna","doi":"10.1016/j.molstruc.2025.141812","DOIUrl":"10.1016/j.molstruc.2025.141812","url":null,"abstract":"<div><div>Copper Tin Sulfide (CTS) thin films have garnered attention for their potential in photovoltaic and optoelectronic devices. However, their properties require enhancement for high-efficiency applications. This study explores the impact of Triethanolamine (TEA) as a complexing agent on CTS thin films deposited on soda-lime glass substrates using the Successive Ionic Layer Adsorption and Reaction (SILAR) method. A comparative analysis was conducted between CTS thin films without a complexing agent (CTSNO) and those with TEA as a complexing agent (CTSTEA). The film properties were evaluated using X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM), Fourier-transform Infrared Spectroscopy (FTIR) and electrical and optical analyses. The results indicate that CTSTEA exhibits superior crystallinity, reduced crystallite size, and improved surface morphology compared to CTSNO. Additionally, CTSTEA shows enhanced conductivity (7.52 × 10⁻¹¹ Ω⁻¹ versus 3.86 × 10⁻¹¹ Ω⁻¹ for CTSNO) and controlled optical absorption. These properties make CTSTEA more suitable for high-efficiency applications. The higher band gap of CTSTEA (3.7 eV) and its optical properties, such as UV blocking and high transparency in the visible range, highlight its potential for use in solar cells, UV-protective coatings, and photonic devices. Overall, CTSTEA emerges as a more versatile material, offering improved performance for technologies that require precise control over light absorption and minimal energy loss.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141812"},"PeriodicalIF":4.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474129","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}
This study investigates the molecular properties of 2-[(2,4-Dimethoxybenzylidene)-hydrazono-1,2-diphenyl-ethanone] (DBHDE) using experimental (IR, UV–Vis, NMR spectroscopy) and theoretical approaches using the DFT/B3LYP method and the 6–311G (d, p) basis set. Vibrational modes were assigned via potential energy distribution (PED), with computed and experimental FT-IR spectra showing good agreement. NMR calculations referenced tetramethylsilane (TMS). Frontier Molecular Orbital (FMO) analysis highlighted reactive sites, while the HOMO-LUMO gap quantified chemical reactivity. TD-DFT modeling of UV–Vis spectra revealed electronic transitions and charge transfer. Mulliken charges, chemical reactivity descriptors, and NBO analysis confirmed significant intramolecular charge transfer (ICT). The molecular electrostatic potential (MEP) map identified electrophilic and nucleophilic sites. Nonlinear optical (NLO) properties, including dipole moment, polarizability, and hyperpolarizabilities, were evaluated to link structure to optical behavior. Antioxidant activity, assessed using the DPPH assay, demonstrated moderate activity compared to standard references.
{"title":"Theoretical investigation, spectroscopic characterization, global chemical reactivity, nonlinear optical properties, and antioxidant activity of 2-(2,4-dimethoxybenzylidene)-hydrazono-1,2-diphenyl-ethanone","authors":"Samia DJABBOUR , Omar BESSEBOUA , Abdelmadjid BENMOHAMMED , Nourdine BOUKABCHA , Meriem GOUDJIL , Youcef MEGROUSS , Mohamed Shahidul Islam , Abdelkader CHOUAIH","doi":"10.1016/j.molstruc.2025.141792","DOIUrl":"10.1016/j.molstruc.2025.141792","url":null,"abstract":"<div><div>This study investigates the molecular properties of 2-[(2,4-Dimethoxybenzylidene)-hydrazono-1,2-diphenyl-ethanone] (DBHDE) using experimental (IR, UV–Vis, NMR spectroscopy) and theoretical approaches using the DFT/B3LYP method and the 6–311G (d, p) basis set. Vibrational modes were assigned via potential energy distribution (PED), with computed and experimental FT-IR spectra showing good agreement. NMR calculations referenced tetramethylsilane (TMS). Frontier Molecular Orbital (FMO) analysis highlighted reactive sites, while the HOMO-LUMO gap quantified chemical reactivity. TD-DFT modeling of UV–Vis spectra revealed electronic transitions and charge transfer. Mulliken charges, chemical reactivity descriptors, and NBO analysis confirmed significant intramolecular charge transfer (ICT). The molecular electrostatic potential (MEP) map identified electrophilic and nucleophilic sites. Nonlinear optical (NLO) properties, including dipole moment, polarizability, and hyperpolarizabilities, were evaluated to link structure to optical behavior. Antioxidant activity, assessed using the DPPH assay, demonstrated moderate activity compared to standard references.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141792"},"PeriodicalIF":4.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143507950","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 : 2025-02-20DOI: 10.1016/j.molstruc.2025.141809
Huiling Yuan , Qihang Sun , Jinming Chang , Hejun Gao , Juan Zhang , Fang Liao , Hongquan Fu , Yunwen Liao
The rapid expansion of nuclear energy confronts ecological challenges, especially the analysis of heavy water (D2O) in radioactive wastewater. The unique red carbon (C3O2) molecule spontaneously polymerizes into highly conjugated fluorescent structures, p(C3O2)n, enabling us to deeply investigate their recognition mechanism for D2O, as aggregation-induced emission luminogens. Density functional theory calculations and experiments reveal the π–π stacking crystal structure of p(C3O2)n nanosheets in an aggregated state, enhancing their fluorescence properties in solution. This allows for highly sensitive, fast (< 0.2 s), and stable detection of D2O, with a minimum detection limit of 2.91×10−5%, unaffected by external factors. The fluorescence quenching is attributed to hydrogen bond formation between -C=O groups and D2O's D atoms (static quenching) and intramolecular electron transfer (dynamic quenching). Thus, p(C3O2)n polyesters serve as an effective luminescent probe for D2O sensing, offering a novel approach for designing conjugated fluorescent polyesters.
{"title":"Rigid clusteroluminogens of p(C3O2)n polyesters for detection of deuterated water","authors":"Huiling Yuan , Qihang Sun , Jinming Chang , Hejun Gao , Juan Zhang , Fang Liao , Hongquan Fu , Yunwen Liao","doi":"10.1016/j.molstruc.2025.141809","DOIUrl":"10.1016/j.molstruc.2025.141809","url":null,"abstract":"<div><div>The rapid expansion of nuclear energy confronts ecological challenges, especially the analysis of heavy water (D<sub>2</sub>O) in radioactive wastewater. The unique red carbon (C<sub>3</sub>O<sub>2</sub>) molecule spontaneously polymerizes into highly conjugated fluorescent structures, p(C<sub>3</sub>O<sub>2</sub>)<sub>n</sub>, enabling us to deeply investigate their recognition mechanism for D<sub>2</sub>O, as aggregation-induced emission luminogens. Density functional theory calculations and experiments reveal the π–π stacking crystal structure of p(C<sub>3</sub>O<sub>2</sub>)<sub>n</sub> nanosheets in an aggregated state, enhancing their fluorescence properties in solution. This allows for highly sensitive, fast (< 0.2 s), and stable detection of D<sub>2</sub>O, with a minimum detection limit of 2.91×10<sup>−5</sup>%, unaffected by external factors. The fluorescence quenching is attributed to hydrogen bond formation between -C=O groups and D<sub>2</sub>O's D atoms (static quenching) and intramolecular electron transfer (dynamic quenching). Thus, p(C<sub>3</sub>O<sub>2</sub>)<sub>n</sub> polyesters serve as an effective luminescent probe for D<sub>2</sub>O sensing, offering a novel approach for designing conjugated fluorescent polyesters.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141809"},"PeriodicalIF":4.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474130","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 : 2025-02-20DOI: 10.1016/j.molstruc.2025.141811
Yue-Ming Yu , Xue-Jie Li , Zhi-Long Zhao , Qiu-Tong Chen , Fan-Zhi Bu , Zhi-Yong Wu , Yan-Tuan Li
A salification-actuated cocrystalline strategy has been proposed to allow full play to structural and property advantages of pharmaceutical excipients succinic acid (H2SA) and maleic acid (H2MA) in perfecting in vitro/vivo properties of marine antitumor drug cytarabine (ARC). Utilizing the acidity of H2SA/H2MA, and the alkalinity of ARC can generate strong charge-assisted complementary hydrogen-bond by proton transfer reaction, for one thing, it is conducive to protecting the amino active site of ARC and reducing its inactivation, eventually heightening the bioavailability. For another, the properties of ARC are raised by playing the superiorities of these excipients, thus increasing its therapeutic effect. Along this line, two new pharmaceutical molecular salts are achieved structurally characterized. The structure data display that both compounds are cytarabine monocarboxylate salt, namely HARC+-HAS– (1) and HARC+-HMA– (2), featuring with the charge-assisted hydrogen bonds. Thereinto, 1 has an open three-dimensional hydrogen-bonding skeleton, while 2 is closed into independent one-dimensional belts, which can ascribe to the configurations of these excipients. The structural features can regulate the poor permeability of ARC supported by theoretical and experimental data. While the meliorative properties have further promoted stronger antitumor activity and optimal pharmacokinetic behavior, with 2 showcasing greater superiority than that of 1. These results offer new crystalline forms for ARC, also open an innovative avenue to the application of aliphatic diacid pharmaceutical excipients in the realm of marine antitumor drugs.
{"title":"Effects of conformation of excipients succinic acid and maleic acid in molecular salts on in vitro/in vivo properties of marine drug cytarabine","authors":"Yue-Ming Yu , Xue-Jie Li , Zhi-Long Zhao , Qiu-Tong Chen , Fan-Zhi Bu , Zhi-Yong Wu , Yan-Tuan Li","doi":"10.1016/j.molstruc.2025.141811","DOIUrl":"10.1016/j.molstruc.2025.141811","url":null,"abstract":"<div><div>A salification-actuated cocrystalline strategy has been proposed to allow full play to structural and property advantages of pharmaceutical excipients succinic acid (H<sub>2</sub>SA) and maleic acid (H<sub>2</sub>MA) in perfecting <em>in vitro/vivo</em> properties of marine antitumor drug cytarabine (ARC). Utilizing the acidity of H<sub>2</sub>SA/H<sub>2</sub>MA, and the alkalinity of ARC can generate strong charge-assisted complementary hydrogen-bond by proton transfer reaction, for one thing, it is conducive to protecting the amino active site of ARC and reducing its inactivation, eventually heightening the bioavailability. For another, the properties of ARC are raised by playing the superiorities of these excipients, thus increasing its therapeutic effect. Along this line, two new pharmaceutical molecular salts are achieved structurally characterized. The structure data display that both compounds are cytarabine monocarboxylate salt, namely HARC<sup>+</sup>-HAS<sup>–</sup> (<strong>1</strong>) and HARC<sup>+</sup>-HMA<sup>–</sup> (<strong>2</strong>), featuring with the charge-assisted hydrogen bonds. Thereinto, <strong>1</strong> has an open three-dimensional hydrogen-bonding skeleton, while <strong>2</strong> is closed into independent one-dimensional belts, which can ascribe to the configurations of these excipients. The structural features can regulate the poor permeability of ARC supported by theoretical and experimental data. While the meliorative properties have further promoted stronger antitumor activity and optimal pharmacokinetic behavior, with <strong>2</strong> showcasing greater superiority than that of <strong>1</strong>. These results offer new crystalline forms for ARC, also open an innovative avenue to the application of aliphatic diacid pharmaceutical excipients in the realm of marine antitumor drugs.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141811"},"PeriodicalIF":4.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143479316","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 : 2025-02-20DOI: 10.1016/j.molstruc.2025.141808
Shaz Asrar , Amtul Qayoom , Saeeda Nadir Ali , Dilshad Hussain
The study details the synthesis of quercetin-capped Au-Ag bimetallic nanoparticles (Qct-AuAg BMNps) in an aqueous environment. UV visible spectra showed absorbance peak of gold and bimetallic nanoparticles at 524 nm and 403 nm, respectively. The SEM analysis of Qct-AuAg BMNps showed an average particle size of 67.5 nm with good uniformity (PdI: 0.386). FTIR confirmed the presence of respective functional groups in Qct-AuAg BMNps. The Qct-AuAg BMNps were used as a colorimetric sensor for detecting calcium dobesilate monohydrate (CDM) in aqueous solutions, showing a linear spectrophotometric relationship with CDM concentration ranging from 0.000001 mM to 10 mM (R² = 0.9984). The detection and quantification limits were 1.66 × 10⁻⁶ and 2.71 × 10⁻⁵ mM, respectively. The binding constant (Ka) was 9.8 × 10⁴ M⁻¹, with a 1:1 stoichiometry confirmed by Job's plot. The Qct-AuAg BMNps were successfully used to detect CDM in tap water and serum samples. The synthesis process was optimized using Box Behnken Design, with the optimal conditions found at 50 °C, 2 mM quercetin, and a 5:1 silver-to-gold ratio. Therefore, the synthesized quercetin capped gold silver bimetallic nanoparticles were proved effective for the detection of CDM in liquid samples.
{"title":"Quercetin capped Au-Ag bimetallic nanoparticles for the detection of calcium dobesilate monohydrate in biological and environmental samples","authors":"Shaz Asrar , Amtul Qayoom , Saeeda Nadir Ali , Dilshad Hussain","doi":"10.1016/j.molstruc.2025.141808","DOIUrl":"10.1016/j.molstruc.2025.141808","url":null,"abstract":"<div><div>The study details the synthesis of quercetin-capped Au-Ag bimetallic nanoparticles (Qct-AuAg BMNps) in an aqueous environment. UV visible spectra showed absorbance peak of gold and bimetallic nanoparticles at 524 nm and 403 nm, respectively. The SEM analysis of Qct-AuAg BMNps showed an average particle size of 67.5 nm with good uniformity (PdI: 0.386). FTIR confirmed the presence of respective functional groups in Qct-AuAg BMNps. The Qct-AuAg BMNps were used as a colorimetric sensor for detecting calcium dobesilate monohydrate (CDM) in aqueous solutions, showing a linear spectrophotometric relationship with CDM concentration ranging from 0.000001 mM to 10 mM (R² = 0.9984). The detection and quantification limits were 1.66 × 10⁻⁶ and 2.71 × 10⁻⁵ mM, respectively. The binding constant (K<sub>a</sub>) was 9.8 × 10⁴ M⁻¹, with a 1:1 stoichiometry confirmed by Job's plot. The Qct-AuAg BMNps were successfully used to detect CDM in tap water and serum samples. The synthesis process was optimized using Box Behnken Design, with the optimal conditions found at 50 °C, 2 mM quercetin, and a 5:1 silver-to-gold ratio. Therefore, the synthesized quercetin capped gold silver bimetallic nanoparticles were proved effective for the detection of CDM in liquid samples.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141808"},"PeriodicalIF":4.0,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143527510","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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