Journal of Molecular Structure最新文献_第10页

Some novel synthesis 2-aroyl-1-acetylhydrazine derivatives: An assessment of their biological activity as therapeutic agents 一些新合成的 2-芳酰基-1-乙酰基肼衍生物：评估其作为治疗剂的生物活性

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-10-18 DOI: 10.1016/j.molstruc.2024.140185

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Synthesis, characterization and in silico studies of coumarin-chalcone derivatives and their cytotoxicity activity against breast cancer cells 香豆素-查尔酮衍生物的合成、表征和硅学研究及其对乳腺癌细胞的细胞毒性活性

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-10-18 DOI: 10.1016/j.molstruc.2024.140341

{"title":"Synthesis, characterization and in silico studies of coumarin-chalcone derivatives and their cytotoxicity activity against breast cancer cells","authors":"","doi":"10.1016/j.molstruc.2024.140341","DOIUrl":"10.1016/j.molstruc.2024.140341","url":null,"abstract":"<div><div>Breast carcinoma disease is the most common ailment affecting women globally. Despite relentless efforts by scientists, numerous scientific strategies have been blocked by the aggressive nature of cancer cells, impeding their invasion, and spread to neighbouring tissues. This study aimed on evaluating the cytotoxic effects of newly synthesized coumarin chalcone compounds on breast cancer cell lines (MCF-7). The findings were compared with computational data derived from computer-assisted software and the Swiss ADME web tool. Molecular docking analyses indicated that all the synthesized compounds satisfied Lipinski's criteria. Furthermore, results from cytotoxicity assays demonstrated that compounds 5A, 5B, and 7A displayed significant efficacy against MCF-7 cells with IC50 (6.44 ± 0.64 μM, 8.48 ± 1.06 μM, 9.02 ± 0.96 μM), this finding indicated that the compounds highlighted above demonstrated greater cytotoxic effects against human breast cancer cells MCF-7 than the control drug Tamoxifen (IC50 = 17.42 ± 1.48 μM). Therefore, compounds 5A, 5B, and 7A could be considered promising compounds against MCF-7.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142539129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Relaxation dynamics and conductivity in poly(vinylidene fluoride)/graphene oxide composites 聚偏氟乙烯/氧化石墨烯复合材料的弛豫动力学和导电性

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-10-18 DOI: 10.1016/j.molstruc.2024.140314

引用次数: 0

Electrochemical, photocatalytic and biological investigation of carbaldehyde derived azo dye ligand and its Co(II), Ni(II), Cu(II) complexes 甲醛衍生偶氮染料配体及其 Co(II)、Ni(II)、Cu(II) 复合物的电化学、光催化和生物学研究

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-10-18 DOI: 10.1016/j.molstruc.2024.140448

{"title":"Electrochemical, photocatalytic and biological investigation of carbaldehyde derived azo dye ligand and its Co(II), Ni(II), Cu(II) complexes","authors":"","doi":"10.1016/j.molstruc.2024.140448","DOIUrl":"10.1016/j.molstruc.2024.140448","url":null,"abstract":"<div><div>2-[(E)-(3-hydroxypyridin-2-yl)diazenyl]-1H-indole-3-carbaldehyde (HDC) a novel azo dye ligand and its Co(Ⅱ), Ni(Ⅱ) and Cu(Ⅱ) complexes have been prepared. The newly synthesized compounds were characterized by physiochemical techniques. The modified electrode, [Co(HDC)2Cl2]/GCE has been prepared by using the synthesized Co(Ⅱ) complex to check the electrocatalytic properties by cyclic Voltammetric (CV) studies. The biologically important molecule, folic acid present in the solution at different concentration has been detected by CV technique. The sensitivity of [Co(HDC)2Cl2]/GCE was 8.366 μAμM−1cm−2 and the limit of detection (LOD) 6.666 μM/L in the linear range 20–140 μM/L. The oxidation current of folic acid increased potentially with scan rate and the regression found was 0.9961, which indicates surface diffusion-controlled nature of process. The synthesized compounds were also screened for antimicrobial, antioxidant and anticancer activities. All the synthesized compounds gave promising results towards biological activities. The photodegradation of Methylene Blue dye was studied under visible light and in the presence of metal complexes to determine the catalytic efficiency of the synthesized metal complexes. The results indicated that the [Co(HDC)2Cl2] exhibited excellent results when compared to [Ni(HDC)2Cl2] and [Cu(HDC)2Cl2] complexes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553992","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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Empirical, computational studies and non-covalent interactions analysis of a novel salt with cadmium transition metal precursor 过渡金属镉前体新型盐的经验、计算研究和非共价相互作用分析

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-10-18 DOI: 10.1016/j.molstruc.2024.140378

{"title":"Empirical, computational studies and non-covalent interactions analysis of a novel salt with cadmium transition metal precursor","authors":"","doi":"10.1016/j.molstruc.2024.140378","DOIUrl":"10.1016/j.molstruc.2024.140378","url":null,"abstract":"<div><div>In this research paper, (C3H5N2)6[CdCl4][CdCl6] was successfully synthesized using a slow evaporation process. The structure was confirmed through single-crystal X-ray crystallography, FT-IR, and thermal analysis. The material was found to crystallize in the tetragonal system (space group I41/a) and the following parameters a = b = 12.0872 (8) Å; c = 24.6985 (16) Å, the crystal packing shows parallel layers of cations and stacks of discrete anions positioned at y = 1/4 and 3/4. The junction between the monoprotonated imidazolium cations and the anions, along with the crystal structure stability, relies on Cl···H−N, and Cl···H−C hydrogen bonds. Computational investigations, conducted using the B3LYP method with 6–311++G(d,p) and LANL2DZ mixed basis set, demonstrated close alignment between the computed and the experimental data, providing insights into the material's geometrical and vibrational properties. The non-covalent interactions were studied through Atoms-In-Molecule (AIM) and Reduced Density Gradient (RDG) analysis and quantitatively using the Hirshfeld surfaces associated with 2D fingerprint plots. Furthermore, thermal stability was assessed through Thermogravimetric and Differential Scanning Calorimetry (TG–DSC) analysis.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538601","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of novel indazole derivatives as inhibitors of diabetics II along with molecular docking and simulation study 作为糖尿病 II 抑制剂的新型吲唑衍生物的合成及分子对接和模拟研究

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-10-18 DOI: 10.1016/j.molstruc.2024.140394

{"title":"Synthesis of novel indazole derivatives as inhibitors of diabetics II along with molecular docking and simulation study","authors":"","doi":"10.1016/j.molstruc.2024.140394","DOIUrl":"10.1016/j.molstruc.2024.140394","url":null,"abstract":"<div><div>In the light of the pharmacological significance of the indazole and 1, 3, 4-thiadiazole scaffold, hybrid analogs of indazole and 1, 3, 4-thiadiazole (1–14) were synthesized, identified using HREI-MS, 1H, and 13CNMR, and their capability for inhibition of α-amylase and α-glucosidase enzymes was evaluated. Generally, most of the synthesized derivatives of the series exhibited good inhibition activity in comparison to the reference drug acarbose with IC50 value of 10.30 ± 0.20 for α-amylase, and 9.80 ± 0.20 for α-glucosidase. Amongst the synthesized derivatives, fluoro substituted analog 10 appeared to be the most potent inhibitor having IC50 value of 9.90 ± 0.30 for α-amylase and 9.20 ± 0.30 for α-glucosidase. A structure activity relationship (SAR) for the series was established based on electronic effects and the positions of various groups on the phenyl ring. To comprehend the chemicals' binding interactions, molecular docking along with simulation study were also carried out. Compound 10 was ranked top in the series based on docking score and interactions with receptors. Compound 10 establish more H-bond contacts with the active site's residue of alpha-amylase and α-glucosidase as compared to all other compounds. Furthermore, 10 was found to be highly stable throughout 50 ns MD simulation. As compared to the control drug, 10 revealed high stability with both α-amylase and α-glucosidase enzymes during molecular dynamics simulation.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142539236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Adsorption of alkylphenols by post-modified UiO-66: Adsorption characteristics and mechanism 后改性 UiO-66 对烷基酚的吸附：吸附特性和机理

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-10-18 DOI: 10.1016/j.molstruc.2024.140422

{"title":"Adsorption of alkylphenols by post-modified UiO-66: Adsorption characteristics and mechanism","authors":"","doi":"10.1016/j.molstruc.2024.140422","DOIUrl":"10.1016/j.molstruc.2024.140422","url":null,"abstract":"<div><div>This study focuses on the synthesis, characterization, and adsorption performance of a series of UiO-66-based materials for the adsorption of alkylphenols such as bisphenol A (BPA), 4-butylphenol (4-BP), and 4-pentylphenol (PP). The UiO-66 series, including UiO-66-NH2–50 %, mesoporous UiO-66 (HCl‑meso-UiO-66), and 4-pentylbenzoic acid-modified 4‑meso-UiO-66, were prepared through a combination of thermal and chemical modifications. Transmission electron microscopy analyses confirmed the successful creation of mesoporous structures, while FT-IR and XPS spectroscopy validated the chemical modifications. The adsorption performance was evaluated through kinetic and isotherm studies, employing pseudo-first-order and pseudo-second-order models as well as Langmuir and Freundlich isotherm models. The results indicated rapid initial adsorption rates, with equilibrium reached within 40 min. The pseudo-second-order model provided the best fit for the kinetic data, while the Freundlich model better described the adsorption behavior for 4-BP and PP, suggesting multilayer adsorption on heterogeneous sites. Thermodynamic studies indicated that 4-BP adsorption is endothermic and non-spontaneous, while BPA and PP adsorption exhibited exothermic and spontaneous characteristics. The study also explored the adsorption mechanisms, highlighting the importance of hydrophobic interactions and size-exclusion effect in the adsorption process. Hydrogen bonding and π-π stacking, although present, was not the primary determinant. The findings underscore the potential of 4‑meso-UiO-66, which exhibited the highest adsorption capacity, particularly for PP, driven by its enhanced pore accessibility, despite a smaller surface area compared to UiO-66-NH2–50 %, and hydrophobicity. This work provides valuable insights into the design of efficient adsorbents for alkylphenols enrichment and separation.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142539234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Preparation of cucurbit[5]uril - Ln3+ - based supramolecular assemblies and its effective detection of L-Tryptophan 基于葫芦[5]脲-Ln3+的超分子组装体的制备及其对 L-色氨酸的有效检测

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-10-18 DOI: 10.1016/j.molstruc.2024.140432

{"title":"Preparation of cucurbit[5]uril - Ln3+ - based supramolecular assemblies and its effective detection of L-Tryptophan","authors":"","doi":"10.1016/j.molstruc.2024.140432","DOIUrl":"10.1016/j.molstruc.2024.140432","url":null,"abstract":"<div><div>By introducing Co2+ ions as a structural inducer, we have successfully synthesized five new Ln3+-cucurbit[5]uril-based supramolecular assemblies within the cucurbit[5]uril (Q[5]) system with rare-earth elements (Pr3+, Sm3+, Eu3+, Gd3+ and Dy3+) by solvent evaporation method. A meticulous analysis of the crystal structure uncovers that the aforementioned assemblies constitute isomorphic 3D frameworks, which are stabilized through outer-surface interactions of cucurbit[n]uril (OSIQ). Within these frameworks, Q[5] directly coordinates with rare-earth metal ions to generate simple “Ln3+-Q[5]” molecular bowl structure. Six of these molecular bowls then arrange themselves to create a 3D honeycomb-like framework with channels occupied by the structure-guiding agent [Co(H2O)6]2+ through H-bond. Additionally, we explored the fluorescence sensing capabilities of the assembly 5 for amino acids, which indicate that it holds promise as a fluorescent sensor material, particularly for detecting L-Tryptophan (L-Try).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142539136","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Bioactive phenolic contents of Scorzonera ketzkhowelii Sosn. ex Grossh. (Asteraceae) with comprehensive in vitro and in silico studies Scorzonera ketzkhowelii Sosn.(菊科）的体外和硅学综合研究

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-10-18 DOI: 10.1016/j.molstruc.2024.140436

{"title":"Bioactive phenolic contents of Scorzonera ketzkhowelii Sosn. ex Grossh. (Asteraceae) with comprehensive in vitro and in silico studies","authors":"","doi":"10.1016/j.molstruc.2024.140436","DOIUrl":"10.1016/j.molstruc.2024.140436","url":null,"abstract":"<div><div>This study explores the antioxidant, anti-inflammatory, and anticholinesterase properties of extracts from the natural plant Scorzonera ketzkhowelii for the first time. Additionally, it focuses on isolating phenolic compounds from the ethyl acetate sub-extract, elucidating their structures, and investigating their in-silico bioactivities. Twelve phenolic compounds were isolated and characterized from the ethyl acetate sub-extracts, including hydrangenol (1), 4-hydroxybenzaldehyde (2), luteolin (3), esculin (4), 3-O-caffeoylquinic acid ethyl ester (5), 3-O-caffeoylquinic acid methyl ester (6), kaempferol 3-O-β-glucopyranoside (7), quercetin 3-O-α-arabinopyranoside (8), 3,5-di-O-caffeoylquinic acid ethyl ester (9), thunberginol F 7-O-β-D-glucopyranoside (10), hydrangeic acid 4′-O-β-D-glucopyranoside (11), and 3-O-caffeoylquinic acid (12). The ethyl acetate sub-extracts from both aerial and subaerial parts demonstrated exceptional radical scavenging activity. Moreover, all fractions exhibited potent inhibition against COX-I and COX-II enzymes, with notable inhibitory effects observed in the ethyl acetate and dichloromethane sub-extracts against AChE. Additionally, the inhibitory effects of these compounds were assessed against various biological targets, including TNFα, COX-I, COX-II, human CYP450, and hAChE, through molecular docking studies. According to the molecular docking and dynamics studies, compound 9 emerged as particularly noteworthy across all complexes, exhibiting stable binding modes and promising interactions with key residues involved in inhibition.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of new pyrazoles, thiadiazoles, and trizolotriazines compounds that act as an antibacterial agents using C-ethoxycarbonylhydrazonoyl chloride precursor: Molecular docking simulation and in silico ADMET prediction studies 使用 C-ethoxycarbonylhydrazonoyl chloride 前体合成可用作抗菌剂的新吡唑、噻二唑和三唑类化合物：分子对接模拟和硅学 ADMET 预测研究

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-10-18 DOI: 10.1016/j.molstruc.2024.140187

{"title":"Synthesis of new pyrazoles, thiadiazoles, and trizolotriazines compounds that act as an antibacterial agents using C-ethoxycarbonylhydrazonoyl chloride precursor: Molecular docking simulation and in silico ADMET prediction studies","authors":"","doi":"10.1016/j.molstruc.2024.140187","DOIUrl":"10.1016/j.molstruc.2024.140187","url":null,"abstract":"<div><div>Treatment of C-ethoxycarbonylhydrazonoyl chloride with active methylene-containing compounds such as dibenzoylmethane or malononitrile in sodium ethoxide solution yielded in each case pyrazole derivatives. The latter pyrazoles were used as a useful precursors in the synthesis of new heterocyclic compounds like pyrazoles and 1,3,4-thiadizaoles upon reaction with hydrazonoyl halides. Also, the reaction of C-ethoxycarbonylhydrazonoyl chloride with the approperiate triazinethiones in chloroform in the presence of catalytic amount of triethylamine at reflux yielded the corresponding triazolotriazines. The structures of the newly synthesized compounds were confirmed based on elemental analyses and spectral data. The antibacterial activities were studied against two gram-positive and two gram-negative bacteria, the results represented that compound 26a showed antibacterial activity against Salmonella (22 mm) and E. coli (6 mm), as well as compound 26b against Salmonella (5 mm) and Staphylococcus aureus (10 mm) while the rest compounds showed no antibacterial activities. The molecular docking simulation was investigated for the most active compounds 26a and 26b. The results confirm that compounds 26a and 26b are promising candidates for potential inhibitors of DNA gryA (P37411) of Salmonella and Transpeptidases (Q2FV99) of Staphylococcus aureus.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142587097","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0